2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide|2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morp...

基本信息

化学结构

分子式

C₃₃H₃₅N₅O₃S

分子量

581.7277

精确质量

581.24606101

电荷

InChI

InChI=1S/C33H35N5O3S/c1-2-36-12-14-37(15-13-36)21-30(40)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(39)20-29(35-32(22)24)38-16-18-41-19-17-38/h3-11,20H,2,12-19,21H2,1H3,(H,34,40)(H,35,39)

InChIKey

FKOYASIKYGJOEG-UHFFFAOYSA-N

Canonic Smiles

CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1[nH]c(cc2=O)N1CCOCC1

Isomeric Smiles

C(=O)(CN1CCN(CC1)CC)Nc1c2c(sc3c2cccc3)c(cc1)c1cccc2c(=O)cc([nH]c12)N1CCOCC1

计算属性

JChem

Acid pKa

11.795169

质子受体

质子供体

LogD (pH = 5.5)

2.5870953

LogD (pH = 7.4)

4.3918695

Log P

4.997828

摩尔折射率

180.8998

极化性

67.47362

极化表面积

77.15

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1,4-dihydro-quinolin-8-yl)-dibenzothiophen-1-yl]-acetamide

IUPAC标准名

2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide

IUPAC传统名

2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1H-quinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide

名称和标识

数据登录号

PubChem CID

49858248

PubChem SID

162103605

数据登录号

化合物性质

安全信息

TSCA收录

false

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