4-{[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 680792
• 分子式: C24H22N4O5S
• 平均质量: 478.52028
• 单一同位素质量: 478.13109082
• SMILES: n1c(oc(c1CNC(=O)c1cc[n+]([O-])cc1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C24H22N4O5S/c1-15-20(13-25-22(29)16-9-11-28(31)12-10-16)27-24(33-15)17-3-5-18(6-4-17)26-23(30)21-8-7-19(34-21)14-32-2/h3-12H,13-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: SBJPHLOZKAKXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 11.700241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5548737
• LogD (pH = 7.4): 1.5548624
• Log P: 1.5548831
• 摩尔折射率: 140.0142 cm^3
• 极化性: 47.896214 Å^3
• 极化表面积: 120.4 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: 1.15
• LOG S: -6.99
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 7