N-(1-acetylazepan-3-yl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 464360
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CN(C(=O)C)CCCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)NC1CCCCN(C1)C(=O)C
• InChI: InChI=1S/C20H29N5O3/c1-14(26)25-10-5-4-6-16(13-25)22-19(27)15-7-8-18-17(12-15)23-20(24(18)2)21-9-11-28-3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,21,23)(H,22,27)
• InChIKey: WISOVZMSYVUOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-acetylazepan-3-yl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1-acetylazepan-3-yl)-2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(1-acetylazepan-3-yl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.747851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24754106
• LogD (pH = 7.4): 0.80665153
• Log P: 0.8232211
• 摩尔折射率: 108.6534 cm^3
• 极化性: 41.80827 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.61
• LOG S: -2.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6