CAS 29113-33-5|ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate|ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate|Ethyl 4-quinazolone-2-carboxylate|ethyl 4-oxo-3H-quinazoline-2-carboxylate|4-喹唑啉酮...

基本信息

化学结构

分子式

C₁₁H₁₀N₂O₃

分子量

218.2087

精确质量

218.06914219

电荷

InChI

InChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-6H,2H2,1H3,(H,12,13,14)

InChIKey

BMCAWNQKVVTNFP-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1nc2ccccc2c(=O)[nH]1

Isomeric Smiles

c1([nH]c(=O)c2c(n1)cccc2)C(=O)OCC

计算属性

JChem

Acid pKa

6.9278173

质子受体

质子供体

LogD (pH = 5.5)

1.4549952

LogD (pH = 7.4)

0.9972469

Log P

1.46907

摩尔折射率

58.7025

极化性

21.320978

极化表面积

67.76

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

别名

ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylateEthyl 4-quinazolone-2-carboxylate4-喹唑啉酮-2-甲酸乙酯Ethyl 4-oxo-3,4-dihydro-2-quinazolinecarboxylateEthyl 3,4-dihydro-4-oxoquinazoline-2-carboxylate3,4-Dihydro-2-(ethoxycarbonyl)-4-oxoquinazolineEthyl 1,4-dihydro-4-oxoquinazoline-2-carboxylate4-Quinazolone-2-carboxylic acid ethyl ester

IUPAC传统名

ethyl 4-oxo-3H-quinazoline-2-carboxylate

IUPAC标准名

ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate

名称和标识

数据登录号

PubChem SID

24879515160996563

MDL号

MFCD00051583MFCD00128486

CAS号

29113-33-5