N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-cyclopropylquinoline-4-carboxamide

• ChemBase编号: 572442
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(nc2c1cccc2)C1CC1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C29H28N4O3/c1-17-26(33-29(36-17)21-10-3-5-12-24(21)32-27(34)19-7-6-8-19)16-30-28(35)22-15-25(18-13-14-18)31-23-11-4-2-9-20(22)23/h2-5,9-12,15,18-19H,6-8,13-14,16H2,1H3,(H,30,35)(H,32,34)
• InChIKey: DCGMZHQMGCUOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-cyclopropylquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-cyclopropylquinoline-4-carboxamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-cyclopropyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.621768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5489964
• LogD (pH = 7.4): 4.5506034
• Log P: 4.5506263
• 摩尔折射率: 147.8594 cm^3
• 极化性: 53.631485 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -7.78
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7