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

• ChemBase编号: 523877
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H23N3O2/c1-15-6-4-9-20(25)23(15)13-5-12-21-19(24)11-10-16-14-22-18-8-3-2-7-17(16)18/h2-4,6-9,14,22H,5,10-13H2,1H3,(H,21,24)
• InChIKey: VWAHOUYRVNHNRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.788727
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9021037
• LogD (pH = 7.4): 1.9021037
• Log P: 1.9021037
• 摩尔折射率: 101.4295 cm^3
• 极化性: 38.847527 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 7