3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 768498
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H21N3O2/c1-16-6-5-9-20(26)24(16)15-12-19(25)23-21(17-7-3-2-4-8-17)18-10-13-22-14-11-18/h2-11,13-14,21H,12,15H2,1H3,(H,23,25)
• InChIKey: MNVCCDOGMMCNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.181695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7590964
• LogD (pH = 7.4): 1.8638178
• Log P: 1.865381
• 摩尔折射率: 103.0025 cm^3
• 极化性: 38.637806 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.7
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6