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

• ChemBase编号: 454770
• 分子式: C27H29ClN2O3
• 平均质量: 464.98376
• 单一同位素质量: 464.18667048
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: COCc1c(C(=O)NC2CCCc3c2cccc3)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C27H29ClN2O3/c1-18-16-25(31)26(27(32)29-23-13-7-10-19-8-3-5-11-21(19)23)24(17-33-2)30(18)15-14-20-9-4-6-12-22(20)28/h3-6,8-9,11-12,16,23H,7,10,13-15,17H2,1-2H3,(H,29,32)
• InChIKey: QCAPXZYCOYOBSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.307385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.991583
• LogD (pH = 7.4): 4.9915824
• Log P: 4.991583
• 摩尔折射率: 134.6042 cm^3
• 极化性: 50.418804 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.29
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6