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

• ChemBase编号: 358388
• 分子式: C24H22N4O3S
• 平均质量: 446.52148
• 单一同位素质量: 446.14126158
• SMILES: n1c(oc(c1CNC(=O)CCc1sccc1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H22N4O3S/c1-16-21(15-26-22(29)11-10-20-5-3-13-32-20)28-24(31-16)17-6-8-19(9-7-17)27-23(30)18-4-2-12-25-14-18/h2-9,12-14H,10-11,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: HQAYUMPRQWTPGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.632199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2276096
• LogD (pH = 7.4): 3.2315054
• Log P: 3.2315578
• 摩尔折射率: 134.1571 cm^3
• 极化性: 46.88343 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: 2.73
• LOG S: -6.17
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8