N-[(3-methoxy-2-propoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 511321
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H22N2O4/c1-4-11-24-16-13(7-5-9-15(16)23-3)12-19-17(21)14-8-6-10-20(2)18(14)22/h5-10H,4,11-12H2,1-3H3,(H,19,21)
• InChIKey: RWWVQSJJCJDPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxy-2-propoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3-methoxy-2-propoxyphenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(3-methoxy-2-propoxybenzyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.884518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5329753
• LogD (pH = 7.4): 1.5329754
• Log P: 1.5329754
• 摩尔折射率: 92.5468 cm^3
• 极化性: 34.994335 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.75
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7