N-(2-hydroxyethyl)-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 609027
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)NCCO)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)NCCO
• InChI: InChI=1S/C21H26N4O2/c1-3-10-25-19-8-7-17(20(27)22-9-11-26)13-18(19)24-21(25)23-14-16-6-4-5-15(2)12-16/h4-8,12-13,26H,3,9-11,14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: CYSVPVPYJJGMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-[(3-methylbenzyl)amino]-1-propyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.595704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.594355
• LogD (pH = 7.4): 3.1266303
• Log P: 3.1416473
• 摩尔折射率: 108.7261 cm^3
• 极化性: 41.560356 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8