ethyl 2-{[(4-cyanophenyl)amino]methyl}-1-(2H3)methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 165129
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N
• InChI: InChI=1S/C19H18N4O2/c1-3-25-19(24)14-6-9-17-16(10-14)22-18(23(17)2)12-21-15-7-4-13(11-20)5-8-15/h4-10,21H,3,12H2,1-2H3
• InChIKey: XTZBKPCEGBUIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(4-cyanophenyl)amino]methyl}-1-(^2H₃)methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: ethyl 2-{[(4-cyanophenyl)amino]methyl}-1-(^2H₃)methyl-1,3-benzodiazole-5-carboxylate
• 别名: 2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazole-5-carboxylic-d3 Acid Ethyl Ester

登记号

• PubChem SID: 162259262
• PubChem CID: 71315049

理论计算性质

• Acid pKa: 16.076275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9633613
• LogD (pH = 7.4): 2.969895
• Log P: 2.9699788
• 摩尔折射率: 96.4941 cm^3
• 极化性: 37.157536 Å^3
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid

详细说明

Toronto Research Chemicals - C982132

Oxazolidinone derivative, as factor Xa inhibitor.