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

• ChemBase编号: 448537
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C17H19N5O3S/c1-26-8-2-7-19-17(23)16-9-15(25-21-16)10-24-14-5-3-13(4-6-14)22-12-18-11-20-22/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: WZGFNXGVVPTWQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6921982
• LogD (pH = 7.4): 1.6922885
• Log P: 1.692296
• 摩尔折射率: 101.4295 cm^3
• 极化性: 37.91887 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.12
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8