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

• ChemBase编号: 315321
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)c2c(C(=O)C1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H19N3O2/c1-12-7-8-16-17(9-12)22-19(21-16)11-23(2)20(25)15-10-18(24)14-6-4-3-5-13(14)15/h3-9,15H,10-11H2,1-2H3,(H,21,22)
• InChIKey: JPEHDMOGEDVQBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.738616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0250247
• LogD (pH = 7.4): 2.2921157
• Log P: 2.2970293
• 摩尔折射率: 95.4725 cm^3
• 极化性: 37.583157 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.83
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3