N-{2-[5-methyl-4-({2-[4-(methylsulfanyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide

• ChemBase编号: 321184
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1ccc(SC)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C25H27N3O3S/c1-16-22(15-26-23(29)14-17-10-12-19(32-2)13-11-17)28-25(31-16)20-8-3-4-9-21(20)27-24(30)18-6-5-7-18/h3-4,8-13,18H,5-7,14-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: JPWYHLBEYXPIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-4-({2-[4-(methylsulfanyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide
• IUPAC传统名: N-{2-[5-methyl-4-({2-[4-(methylsulfanyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide
• 别名: N-(2-{5-methyl-4-[({[4-(methylthio)phenyl]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.590029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0901847
• LogD (pH = 7.4): 4.090185
• Log P: 4.090188
• 摩尔折射率: 138.7577 cm^3
• 极化性: 49.231655 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -6.35
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7