N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 450944
• 分子式: C24H23N5O4S
• 平均质量: 477.53552
• 单一同位素质量: 477.14707524
• SMILES: n1c(oc(c1CNC(=O)c1ncc(nc1)C)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C24H23N5O4S/c1-14-10-26-20(12-25-14)22(30)27-11-19-15(2)33-24(29-19)16-4-6-17(7-5-16)28-23(31)21-9-8-18(34-21)13-32-3/h4-10,12H,11,13H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: PYZVBOVCILLEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.697473
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1145813
• LogD (pH = 7.4): 2.1145673
• Log P: 2.114588
• 摩尔折射率: 138.7645 cm^3
• 极化性: 48.30074 Å^3
• 极化表面积: 119.24 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: 7
• 质子供体: 2
• Log P: 2.56
• LOG S: -6.87
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 7