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

• ChemBase编号: 512434
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-13-12-14(2)20-18(23)17(13)19(24)21(3)10-11-22-9-8-15-6-4-5-7-16(15)22/h4-9,12H,10-11H2,1-3H3,(H,20,23)
• InChIKey: UVNNJLTZIZNLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034026
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8141061
• LogD (pH = 7.4): 1.814018
• Log P: 1.8141074
• 摩尔折射率: 95.9085 cm^3
• 极化性: 37.0035 Å^3
• 极化表面积: 54.34 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: 1.99
• LOG S: -3.26
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 4