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

• ChemBase编号: 343840
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C27H27N3O4S/c1-17-21(14-29-26(31)20-7-3-6-10-25(20)35-2)19-11-12-30(15-18(19)13-28-17)27(32)24-16-33-22-8-4-5-9-23(22)34-24/h3-10,13,24H,11-12,14-16H2,1-2H3,(H,29,31)
• InChIKey: LXWZKDQRXWSPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-2-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: 12.642591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7509773
• LogD (pH = 7.4): 2.9191177
• Log P: 2.9217935
• 摩尔折射率: 136.1643 cm^3
• 极化性: 52.096184 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: 2.46
• LOG S: -5.63
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4