N-{[7-(2,4-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 399444
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H29N3O2S/c1-17-9-10-21(18(2)13-17)27(32)30-12-11-22-20(16-30)14-28-19(3)24(22)15-29-26(31)23-7-5-6-8-25(23)33-4/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,29,31)
• InChIKey: WVIJZTQQGFGXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,4-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(2,4-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(2,4-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.232352
• LogD (pH = 7.4): 4.400474
• Log P: 4.403147
• 摩尔折射率: 136.7156 cm^3
• 极化性: 51.0939 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4