N-(1-benzothiophen-2-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 411770
• 分子式: C27H27ClN2O3S
• 平均质量: 495.03288
• 单一同位素质量: 494.14309141
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C27H27ClN2O3S/c1-18-14-24(31)26(23(17-33-3)30(18)13-12-19-8-4-6-10-22(19)28)27(32)29(2)16-21-15-20-9-5-7-11-25(20)34-21/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: IWYIAOMSQYXYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.23493
• LogD (pH = 7.4): 5.2349305
• Log P: 5.2349305
• 摩尔折射率: 140.4433 cm^3
• 极化性: 53.706066 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.68
• LOG S: -5.86
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7