5-[2-(methylsulfanyl)phenoxymethyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 527417
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C17H19N5O3S/c1-12(8-22-11-18-10-19-22)20-17(23)14-7-13(25-21-14)9-24-15-5-3-4-6-16(15)26-2/h3-7,10-12H,8-9H2,1-2H3,(H,20,23)
• InChIKey: WVMNCDOLWBCDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8723762
• LogD (pH = 7.4): 1.8726063
• Log P: 1.8726144
• 摩尔折射率: 111.4006 cm^3
• 极化性: 37.26189 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.39
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7