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

• ChemBase编号: 550441
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)c3ccc(C(=O)C)cc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H26N4O4/c1-4-20-11-23(28-33-20)24(31)27-13-22-15(2)26-12-19-14-29(10-9-21(19)22)25(32)18-7-5-17(6-8-18)16(3)30/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,27,31)
• InChIKey: VHVUFRZDAKASNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6074203
• LogD (pH = 7.4): 1.7755394
• Log P: 1.7782141
• 摩尔折射率: 125.0208 cm^3
• 极化性: 46.044758 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.79
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5