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

• ChemBase编号: 780233
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C27H29N3O3S/c1-19-24(16-29-25(31)18-34-22-11-7-4-8-12-22)23-13-14-30(17-21(23)15-28-19)27(32)26(33-2)20-9-5-3-6-10-20/h3-12,15,26H,13-14,16-18H2,1-2H3,(H,29,31)
• InChIKey: XSUHJQOEEJYSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[methoxy(phenyl)acetyl]-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: 14.873865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6226707
• LogD (pH = 7.4): 2.7908306
• Log P: 2.7935042
• 摩尔折射率: 135.75 cm^3
• 极化性: 52.366924 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7