CAS 952183-18-5|tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate|tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-tetrahydro-1(2H)-pyridazinecarboxylate|tert-butyl 2-(2-methoxy-2...

基本信息

化学结构

分子式

C₁₈H₂₆N₂O₄

分子量

334.41004

精确质量

334.18925732

电荷

InChI

InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-13-9-8-12-19(20)15(16(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15H,8-9,12-13H2,1-4H3

InChIKey

BMMOTHOWNLUDJH-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(N1CCCCN1C(=O)OC(C)(C)C)c1ccccc1

Isomeric Smiles

N1(N(C(=O)OC(C)(C)C)CCCC1)C(C(=O)OC)c1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.7020347

LogD (pH = 7.4)

2.702037

Log P

2.702037

摩尔折射率

90.6378

极化性

35.797977

极化表面积

59.08

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate

别名

tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-tetrahydro-1(2H)-pyridazinecarboxylatetert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-2H-pyridazine-1-carboxylateMethyl phenyl(tetrahydro-2H-pyridazin-1-yl)acetate, N2-BOC protectedtert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-1(2H)-pyridazinecarboxylate

IUPAC传统名

tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate

名称和标识

数据登录号

MDL号

PubChem CID

PubChem SID

CAS号