N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 438434
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25N3O4S/c1-16-21(13-28-25(30)20-5-3-4-6-24(20)34-2)19-9-10-29(14-18(19)12-27-16)26(31)17-7-8-22-23(11-17)33-15-32-22/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,28,30)
• InChIKey: IYZPGEFQWJKJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8287425
• LogD (pH = 7.4): 2.9968648
• Log P: 2.9995377
• 摩尔折射率: 132.4001 cm^3
• 极化性: 50.038063 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.79
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4