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

• ChemBase编号: 360261
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nc(c(o1)C)CNC(=O)[C@@H]1C[C@@H]1CCC)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C24H26N4O3/c1-3-7-16-12-19(16)23(30)26-14-21-15(2)31-24(28-21)18-9-4-5-10-20(18)27-22(29)17-8-6-11-25-13-17/h4-6,8-11,13,16,19H,3,7,12,14H2,1-2H3,(H,26,30)(H,27,29)/t16-,19+/m0/s1
• InChIKey: XDUDXXNTPANWOH-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.090709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9917765
• LogD (pH = 7.4): 2.9956622
• Log P: 2.9957206
• 摩尔折射率: 128.9401 cm^3
• 极化性: 45.272446 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -5.74
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6