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

• ChemBase编号: 821973
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(nnc1C)SCCNC(=O)c1noc(c1)c1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2noc(c2)c2ccccc2)nnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-3-22-12(2)19-20-17(22)25-10-9-18-16(23)14-11-15(24-21-14)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,18,23)
• InChIKey: FLNACKRTLAUKSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8438616
• LogD (pH = 7.4): 1.8443066
• Log P: 1.8443141
• 摩尔折射率: 99.8982 cm^3
• 极化性: 37.763855 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.45
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7