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

• ChemBase编号: 504675
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CCn1c(=O)cccc1C)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H23N3O2/c1-14-7-6-10-20(25)23(14)12-11-19(24)22(3)13-18-15(2)16-8-4-5-9-17(16)21-18/h4-10,21H,11-13H2,1-3H3
• InChIKey: AYUXOQXNNYCIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756512
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.054674
• LogD (pH = 7.4): 2.054674
• Log P: 2.054674
• 摩尔折射率: 101.7785 cm^3
• 极化性: 38.76699 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 5