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

• ChemBase编号: 517459
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCCO2)CSc1ccccc1
• InChI: InChI=1S/C27H27N3O4S/c1-18-23(15-29-26(31)17-35-21-5-3-2-4-6-21)22-9-10-30(16-20(22)14-28-18)27(32)19-7-8-24-25(13-19)34-12-11-33-24/h2-8,13-14H,9-12,15-17H2,1H3,(H,29,31)
• InChIKey: NOUYTRNAFHUBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-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-6-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-6-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: 14.806236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2276902
• LogD (pH = 7.4): 2.39583
• Log P: 2.3985033
• 摩尔折射率: 136.5666 cm^3
• 极化性: 52.092793 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: 3.19
• LOG S: -5.71
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6