N-{[2-(4-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 474337
• 分子式: C21H22N4O3S2
• 平均质量: 442.55438
• 单一同位素质量: 442.11333258
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)SC)C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C21H22N4O3S2/c1-12-16(10-22-19(27)17-11-30-21(25-17)29-2)24-20(28-12)14-6-8-15(9-7-14)23-18(26)13-4-3-5-13/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: ZODOPMMPMYVXOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.363797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8389106
• LogD (pH = 7.4): 3.838915
• Log P: 3.8389156
• 摩尔折射率: 129.016 cm^3
• 极化性: 45.036945 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -7.23
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6