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

• ChemBase编号: 535532
• 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)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)C1COc2c(O1)cccc2)CSc1ccccc1
• InChI: InChI=1S/C27H27N3O4S/c1-18-22(14-29-26(31)17-35-20-7-3-2-4-8-20)21-11-12-30(15-19(21)13-28-18)27(32)25-16-33-23-9-5-6-10-24(23)34-25/h2-10,13,25H,11-12,14-17H2,1H3,(H,29,31)
• InChIKey: IRVUPHNQMFDOBT-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-(phenylsulfanyl)acetamide
• 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-(phenylsulfanyl)acetamide
• 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-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.648352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.260026
• LogD (pH = 7.4): 2.4281838
• Log P: 2.43086
• 摩尔折射率: 135.1403 cm^3
• 极化性: 52.31027 Å^3
• 极化表面积: 80.76 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: 2.85
• LOG S: -4.91
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6