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

• ChemBase编号: 340515
• 分子式: C26H24N4O3S
• 平均质量: 472.55876
• 单一同位素质量: 472.15691165
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C26H24N4O3S/c1-16-21(14-28-25(31)22-9-6-12-34-22)20-10-11-30(15-19(20)13-27-16)26(32)23-17(2)33-29-24(23)18-7-4-3-5-8-18/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,28,31)
• InChIKey: VOKHPBNQOQYGSD-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}thiophene-2-carboxamide
• 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}thiophene-2-carboxamide
• 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-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0873556
• LogD (pH = 7.4): 3.255478
• Log P: 3.2581508
• 摩尔折射率: 132.1201 cm^3
• 极化性: 50.054142 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.82
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5