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

• ChemBase编号: 829681
• 分子式: C26H26ClN3O3S
• 平均质量: 496.02094
• 单一同位素质量: 495.13834039
• SMILES: c1(c2c(CN(Cc3c(cc4c(c3)OCO4)Cl)CC2)cnc1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H26ClN3O3S/c1-16-21(12-29-26(31)20-5-3-4-6-25(20)34-2)19-7-8-30(14-18(19)11-28-16)13-17-9-23-24(10-22(17)27)33-15-32-23/h3-6,9-11H,7-8,12-15H2,1-2H3,(H,29,31)
• InChIKey: HWNVLFULYBAUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 14.373383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2632098
• LogD (pH = 7.4): 3.9303882
• Log P: 4.246987
• 摩尔折射率: 136.8758 cm^3
• 极化性: 52.355766 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.39
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5