N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 453112
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(Cc1c(ccc(c1)Cl)OC)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C19H20ClN3O3/c1-22(11-14-9-15(20)4-6-18(14)26-2)19(25)13-3-5-17-16(10-13)21-12-23(17)7-8-24/h3-6,9-10,12,24H,7-8,11H2,1-2H3
• InChIKey: QNVBDDNHCWPDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-N-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-1-(2-hydroxyethyl)-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.197374
• LogD (pH = 7.4): 2.2610238
• Log P: 2.261917
• 摩尔折射率: 100.9099 cm^3
• 极化性: 39.354218 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6