4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride|4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricy...

基本信息

化学结构

分子式

C₁₇H₂₂ClN₃O₄

分子量

367.82728

精确质量

367.12988388

电荷

InChI

InChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H

InChIKey

DEDMCTLTMRFQDN-UHFFFAOYSA-N

Canonic Smiles

Oc1c(C(=O)NCCNCCO)c(=O)n2c3c1cccc3CCC2.Cl

Isomeric Smiles

c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCNCCO.Cl

计算属性

JChem

Acid pKa

6.3143363

质子受体

质子供体

LogD (pH = 5.5)

-3.3821087

LogD (pH = 7.4)

-2.6261027

Log P

-2.6273916

摩尔折射率

90.0079

极化性

34.15004

极化表面积

101.9

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传统名

4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

IUPAC标准名

别名

1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij] quinoline-2-carboxylic acid [2-(2-hydroxy-ethylami

名称和标识

数据登录号

PubChem SID

162055635

MDL号

MFCD03933196

PubChem CID

54686758

数据登录号