N-{[3-methyl-7-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 408001
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCC(=O)c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C28H29N3O3S/c1-20-25(17-30-27(33)19-35-23-10-6-3-7-11-23)24-14-15-31(18-22(24)16-29-20)28(34)13-12-26(32)21-8-4-2-5-9-21/h2-11,16H,12-15,17-19H2,1H3,(H,30,33)
• InChIKey: SHMACBRDOKSBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(4-oxo-4-phenylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-{[3-methyl-7-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.718781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4394608
• LogD (pH = 7.4): 2.6076243
• Log P: 2.6102982
• 摩尔折射率: 139.6491 cm^3
• 极化性: 53.57464 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.58
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 9