2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 532314
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: n1(c(nnc1CNC(=O)Cc1c(onc1C)C)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)Cc2c(C)noc2C)nnc1SC
• InChI: InChI=1S/C18H21N5O3S/c1-11-15(12(2)26-22-11)9-17(24)19-10-16-20-21-18(27-4)23(16)13-5-7-14(25-3)8-6-13/h5-8H,9-10H2,1-4H3,(H,19,24)
• InChIKey: JJRVBQAQXASCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.657459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.47829
• LogD (pH = 7.4): 1.4783498
• Log P: 1.4783528
• 摩尔折射率: 116.0673 cm^3
• 极化性: 39.823334 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -4.63
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5