CAS 23696-28-8|Bayonox|3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate)|3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate)|Olachindox|Bisergon|Bayer...

基本信息

化学结构

分子式

C₁₂H₁₃N₃O₄

分子量

263.24932

精确质量

263.09060591

电荷

InChI

InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)

InChIKey

TURHTASYUMWZCC-UHFFFAOYSA-N

Canonic Smiles

OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2

Isomeric Smiles

Cc1[n+]([O-])c2c(cccc2)[n+]([O-])c1C(=O)NCCO

计算属性

JChem

Acid pKa

10.593044

质子受体

质子供体

LogD (pH = 5.5)

-1.894068

LogD (pH = 7.4)

-1.8942964

Log P

-1.8940496

摩尔折射率

69.5599

极化性

25.959

极化表面积

103.21

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate) 2-[(2-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

IUPAC传统名

3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate) 2-[(2-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

别名

BayonoxOlachindoxBisergonBayernoxN-(2-Hydroxyethyl)-3-methyl-2-quinoxalinecarboxamide 1,4-dioxideOLAQUINDOXOlaquindoxN-(2-羟乙基)-3-甲基-2-喹喔啉甲酰胺 1,4-二氧化物喹乙醇NSC 634933Fedan2-((2-Hydroxyethyl)carbamoyl)-3-methylquinoxaline 1,4-dioxide

名称和标识

数据登录号

EC号

CAS号

PubChem CID

PubChem SID

MDL号