N-[(3,4-dimethoxyphenyl)methyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 404782
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COCc1c(C(=O)NCc2ccc(c(c2)OC)OC)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C29H30N2O5/c1-19-14-25(32)28(29(33)30-16-20-12-13-26(35-3)27(15-20)36-4)24(18-34-2)31(19)17-22-10-7-9-21-8-5-6-11-23(21)22/h5-15H,16-18H2,1-4H3,(H,30,33)
• InChIKey: IBONFRYVMVHAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.994951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7842183
• LogD (pH = 7.4): 3.7842185
• Log P: 3.7842185
• 摩尔折射率: 142.2392 cm^3
• 极化性: 54.614597 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.18
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6