N-[2-(1H-indol-1-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 736677
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-15-5-4-8-19(24)22(15)13-10-18(23)20-11-14-21-12-9-16-6-2-3-7-17(16)21/h2-9,12H,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: MVOWEHIAAWDYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.923751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6984991
• LogD (pH = 7.4): 1.6984991
• Log P: 1.6984991
• 摩尔折射率: 96.3362 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.2
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 6