N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 428034
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-19-12-14(6-7-16(19)21)17(22)18-9-11-20-10-8-13-4-2-3-5-15(13)20/h2-7,12H,8-11H2,1H3,(H,18,22)
• InChIKey: CBCPZTDAOZWHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6271925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0346569
• LogD (pH = 7.4): 1.0418856
• Log P: 1.0419785
• 摩尔折射率: 87.4873 cm^3
• 极化性: 32.124557 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.79
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4