N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 393686
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-2-15-11-14(12-17(22)20-15)18(23)19-8-10-21-9-7-13-5-3-4-6-16(13)21/h3-6,11-12H,2,7-10H2,1H3,(H,19,23)(H,20,22)
• InChIKey: DFSCUALWXIGOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5355746
• LogD (pH = 7.4): 1.5426931
• Log P: 1.5428976
• 摩尔折射率: 92.9337 cm^3
• 极化性: 33.96493 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.59
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5