N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 789176
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-12-11-15(18(23)20-13(12)2)17(22)19-8-10-21-9-7-14-5-3-4-6-16(14)21/h3-6,11H,7-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: CYIJANBEEHYARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4086033
• LogD (pH = 7.4): 1.4157369
• Log P: 1.4159256
• 摩尔折射率: 92.7668 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.64
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4