N-{[2-(benzyloxy)phenyl]methyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 327115
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-18-8-7-13-23(27)25(18)15-14-22(26)24-16-20-11-5-6-12-21(20)28-17-19-9-3-2-4-10-19/h2-13H,14-17H2,1H3,(H,24,26)
• InChIKey: CRMKDEUBFOPCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8656151
• LogD (pH = 7.4): 2.8656151
• Log P: 2.8656151
• 摩尔折射率: 111.9524 cm^3
• 极化性: 42.055607 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8