3-(1H-1,3-benzodiazol-2-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 700753
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-12-10-21(26)27-18-9-13(2)17(11-14(12)18)24-20(25)8-7-19-22-15-5-3-4-6-16(15)23-19/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: QKFJWSDZFPGLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-(4,7-dimethyl-2-oxochromen-6-yl)propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.823328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0309691
• LogD (pH = 7.4): 3.2606616
• Log P: 3.2646632
• 摩尔折射率: 103.3936 cm^3
• 极化性: 39.933407 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.25
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4