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

• ChemBase编号: 435349
• 分子式: C28H23N5O4
• 平均质量: 493.51332
• 单一同位素质量: 493.17500424
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc(oc1C)c1cc(NC(=O)c2ccncc2)ccc1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C28H23N5O4/c1-17-23(16-30-27(35)24-18(2)37-33-25(24)19-7-4-3-5-8-19)32-28(36-17)21-9-6-10-22(15-21)31-26(34)20-11-13-29-14-12-20/h3-15H,16H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: GMHVSZRVXZODIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4908822
• LogD (pH = 7.4): 3.4911182
• Log P: 3.4911249
• 摩尔折射率: 149.8167 cm^3
• 极化性: 53.029842 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.99
• LOG S: -7.27
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 7