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

• ChemBase编号: 785510
• 分子式: C24H23N5O3S
• 平均质量: 461.53612
• 单一同位素质量: 461.15216062
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1sc(nc1C)C)c1c(NC(=O)c2ncccc2)cccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccn1
• InChI: InChI=1S/C24H23N5O3S/c1-14-21(33-16(3)27-14)12-22(30)26-13-20-15(2)32-24(29-20)17-8-4-5-9-18(17)28-23(31)19-10-6-7-11-25-19/h4-11H,12-13H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: ZWUIWEBIMHOROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[2-(dimethyl-1,3-thiazol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-{[2-(dimethyl-1,3-thiazol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-{2-[4-({[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.780904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3037374
• LogD (pH = 7.4): 2.3055844
• Log P: 2.3056254
• 摩尔折射率: 136.1649 cm^3
• 极化性: 47.708347 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -6.12
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7