N-[4-(5-methyl-4-{[(1-methylcyclohexyl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 316884
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1c(oc(c1CNC(=O)C1(C)CCCCC1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C25H28N4O3/c1-17-21(16-27-24(31)25(2)12-4-3-5-13-25)29-23(32-17)18-8-10-20(11-9-18)28-22(30)19-7-6-14-26-15-19/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: BNOXBPUQSOCFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-4-{[(1-methylcyclohexyl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[4-(5-methyl-4-{[(1-methylcyclohexyl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• 别名: N-{4-[5-methyl-4-({[(1-methylcyclohexyl)carbonyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.611531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7053359
• LogD (pH = 7.4): 3.709232
• Log P: 3.7092845
• 摩尔折射率: 133.4935 cm^3
• 极化性: 47.1086 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 3.31
• LOG S: -6.08
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6