CAS 366789-02-8|xarelto|rivaroxaban|5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide|(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)-...

基本信息

化学结构

分子式

C₁₉H₁₈ClN₃O₅S

分子量

435.88132

精确质量

435.06556937

电荷

InChI

InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

InChIKey

KGFYHTZWPPHNLQ-AWEZNQCLSA-N

Canonic Smiles

O=C1O[C@H](CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl

Isomeric Smiles

C1N(C(=O)COC1)c1ccc(cc1)N1C(=O)O[C@H](C1)CNC(=O)c1sc(cc1)Cl

计算属性

JChem

Acid pKa

13.599337

质子受体

质子供体

LogD (pH = 5.5)

1.8976446

LogD (pH = 7.4)

1.8976445

Log P

1.8976448

摩尔折射率

104.7437

极化性

40.606617

极化表面积

88.18

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

1.74

LOG S

-4.64

溶解度

1.00e-02 g/l

数据来源

名称和标识

IUPAC传统名

xarelto rivaroxaban

IUPAC标准名

5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide

别名

(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)-oxazolidin-5-yl)methyl)thiophene-2-carboxamide5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamideBAY 59-79395-Chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamideRivaroxaban(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide

名称和标识

数据登录号

CAS号

PubChem CID

PubChem SID

MDL号

数据登录号

化合物性质