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

• ChemBase编号: 339481
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)C1C(C1)(CC)CC)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C25H28N4O3/c1-4-25(5-2)13-19(25)23(31)27-15-21-16(3)32-24(29-21)18-10-6-7-11-20(18)28-22(30)17-9-8-12-26-14-17/h6-12,14,19H,4-5,13,15H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: HKDDNRIPXLPKBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 47.11303 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.091782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2918234
• LogD (pH = 7.4): 3.2957094
• Log P: 3.2957678
• 摩尔折射率: 133.4152 cm^3

Provided by Chembridge

• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -5.85