1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[1-(naphthalen-1-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 324443
• 分子式: C29H29ClN2O3
• 平均质量: 489.00516
• 单一同位素质量: 488.18667048
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: COCc1n(CCc2ccccc2Cl)c(C)cc(=O)c1C(=O)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C29H29ClN2O3/c1-19-17-27(33)28(26(18-35-3)32(19)16-15-22-10-5-7-14-25(22)30)29(34)31-20(2)23-13-8-11-21-9-4-6-12-24(21)23/h4-14,17,20H,15-16,18H2,1-3H3,(H,31,34)
• InChIKey: WPJNKJJNSQCSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[1-(naphthalen-1-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[1-(naphthalen-1-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[1-(1-naphthyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.529167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4088416
• LogD (pH = 7.4): 5.4088416
• Log P: 5.408842
• 摩尔折射率: 143.2914 cm^3
• 极化性: 55.05468 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.9
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7