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

• ChemBase编号: 761593
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ccccc4)c(nc3)C)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSc1ccccc1)C
• InChI: InChI=1S/C25H28N4O3S/c1-3-7-19-12-23(28-32-19)25(31)29-11-10-21-18(15-29)13-26-17(2)22(21)14-27-24(30)16-33-20-8-5-4-6-9-20/h4-6,8-9,12-13H,3,7,10-11,14-16H2,1-2H3,(H,27,30)
• InChIKey: MWAQNPFVEFJWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6316078
• LogD (pH = 7.4): 2.7997456
• Log P: 2.802419
• 摩尔折射率: 130.9539 cm^3
• 极化性: 49.23123 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.05
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6