N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 775681
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H19N3O3/c1-12-8-15-10-14(5-7-18(15)26-12)19(24)21-11-13-4-6-16-17(9-13)23(3)20(25)22(16)2/h4-10H,11H2,1-3H3,(H,21,24)
• InChIKey: HEMVJDQYQRTGRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.1
• LOG S: -4.39
• 极化表面积: 69.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 98.8051 cm^3
• 极化性: 37.843487 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.787538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3928823
• LogD (pH = 7.4): 2.3928823
• Log P: 2.3928823