N,3-dimethyl-2-oxo-1-(2-phenylethyl)-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 738340
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(=O)n(c2c(n1C)cc(C(=O)N(CCC)C)cc2)CCc1ccccc1
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)n(C)c(=O)n2CCc1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-4-13-22(2)20(25)17-10-11-18-19(15-17)23(3)21(26)24(18)14-12-16-8-6-5-7-9-16/h5-11,15H,4,12-14H2,1-3H3
• InChIKey: ZVMJEKNRYGGNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-2-oxo-1-(2-phenylethyl)-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,3-dimethyl-2-oxo-1-(2-phenylethyl)-N-propyl-1,3-benzodiazole-5-carboxamide
• 别名: N,3-dimethyl-2-oxo-1-(2-phenylethyl)-N-propyl-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4258652
• LogD (pH = 7.4): 3.4258652
• Log P: 3.4258652
• 摩尔折射率: 103.7386 cm^3
• 极化性: 39.072117 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.64
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 6