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

• ChemBase编号: 360687
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)Cc4sccc4)c(nc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-17-23(15-29-24(32)13-21-9-6-12-35-21)22-10-11-31(16-20(22)14-28-17)27(33)25-18(2)34-30-26(25)19-7-4-3-5-8-19/h3-9,12,14H,10-11,13,15-16H2,1-2H3,(H,29,32)
• InChIKey: ZAKYILDOGOFWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.067502
• LogD (pH = 7.4): 3.235643
• Log P: 3.2383163
• 摩尔折射率: 136.1715 cm^3
• 极化性: 52.091488 Å^3
• 极化表面积: 88.33 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: 3.34
• LOG S: -6.57
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6