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

• ChemBase编号: 566014
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2S/c1-12(2)11-27-19-22-21-15(24(19)4)10-20-18(25)16-13(3)26-23-17(16)14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,20,25)
• InChIKey: ORYNTRPKVCIAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0400991
• LogD (pH = 7.4): 3.0401304
• Log P: 3.0401309
• 摩尔折射率: 109.4219 cm^3
• 极化性: 41.43617 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -6.0
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6