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

• ChemBase编号: 691423
• 分子式: C27H24N4O2S
• 平均质量: 468.57006
• 单一同位素质量: 468.16199703
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C27H24N4O2S/c1-18-24(14-30-26(32)25-15-28-17-34-25)23-11-12-31(16-22(23)13-29-18)27(33)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,13,15,17H,11-12,14,16H2,1H3,(H,30,32)
• InChIKey: CKLMPSSYIJRLJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.540189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0157454
• LogD (pH = 7.4): 3.183869
• Log P: 3.1865447
• 摩尔折射率: 134.003 cm^3
• 极化性: 51.409832 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5