N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 716657
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H19N3O3/c1-23-16-11-19-13(10-15(16)21)17(22)18-7-9-20-8-6-12-4-2-3-5-14(12)20/h2-5,10-11H,6-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: OYIQLJMRDWVEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.289078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1263802
• LogD (pH = 7.4): 1.1283715
• Log P: 1.1337678
• 摩尔折射率: 90.1864 cm^3
• 极化性: 32.83105 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.62
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5