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

• ChemBase编号: 438009
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ccccc4)c(nc3)C)CC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSc1ccccc1)C
• InChI: InChI=1S/C24H26N4O3S/c1-3-18-11-22(27-31-18)24(30)28-10-9-20-17(14-28)12-25-16(2)21(20)13-26-23(29)15-32-19-7-5-4-6-8-19/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,26,29)
• InChIKey: WUGNGDHBUJMIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-ethyl-1,2-oxazole-3-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(5-ethyl-1,2-oxazole-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[(5-ethyl-3-isoxazolyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.32
• LOG S: -5.65
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 126.3529 cm^3
• 极化性: 47.393353 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.534296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1870391
• LogD (pH = 7.4): 2.355177
• Log P: 2.35785