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

• ChemBase编号: 340924
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1c(oc(c1CNC(=O)[C@@H]1C[C@@H]1CCC)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H26N4O3/c1-3-5-17-12-20(17)23(30)26-14-21-15(2)31-24(28-21)16-7-9-19(10-8-16)27-22(29)18-6-4-11-25-13-18/h4,6-11,13,17,20H,3,5,12,14H2,1-2H3,(H,26,30)(H,27,29)/t17-,20+/m0/s1
• InChIKey: VTFJXTISUFWILQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{4-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• 别名: N-(4-{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: 12.614765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9917724
• LogD (pH = 7.4): 2.9956682
• Log P: 2.9957206
• 摩尔折射率: 128.9401 cm^3
• 极化性: 45.268024 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: 2.69
• LOG S: -6.25
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6