5-methyl-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 770021
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCCc1n(c(nn1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2S/c1-13(2)12-28-20-23-22-16(25(20)4)10-11-21-19(26)17-14(3)27-24-18(17)15-8-6-5-7-9-15/h5-9,13H,10-12H2,1-4H3,(H,21,26)
• InChIKey: FVADZVWNOBJCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.854795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2770853
• LogD (pH = 7.4): 3.2771428
• Log P: 3.2771437
• 摩尔折射率: 114.1213 cm^3
• 极化性: 43.277294 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -6.85
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7