N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-oxo-4-phenylbutanamide

• ChemBase编号: 847983
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c(n(c2c1cc(CNC(=O)C(=O)CCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(C(=O)NCc1ccc2c(c1)nc(n2C)C)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-14-22-17-12-16(8-10-18(17)23(14)2)13-21-20(25)19(24)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11,13H2,1-2H3,(H,21,25)
• InChIKey: HWDKLFXQGQAONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-oxo-4-phenylbutanamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-oxo-4-phenylbutanamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 12.721474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4599762
• LogD (pH = 7.4): 3.0970335
• Log P: 3.118988
• 摩尔折射率: 96.892 cm^3
• 极化性: 38.25712 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6