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

• ChemBase编号: 630814
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-2-16-12-15(13-18(23)21-16)19(24)20-9-5-10-22-11-8-14-6-3-4-7-17(14)22/h3-4,6-8,11-13H,2,5,9-10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: GIMUTTJECKFHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7773608
• LogD (pH = 7.4): 1.7772515
• Log P: 1.777363
• 摩尔折射率: 96.0441 cm^3
• 极化性: 37.00356 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.36
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 6