N-[2-(methylsulfanyl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 423424
• 分子式: C15H18N2O3S2
• 平均质量: 338.44502
• 单一同位素质量: 338.07588445
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C15H18N2O3S2/c1-21-8-7-16-15(18)12-9-11(20-17-12)10-19-13-5-3-4-6-14(13)22-2/h3-6,9H,7-8,10H2,1-2H3,(H,16,18)
• InChIKey: DTWXIBMBEAWRGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.705347
• LogD (pH = 7.4): 2.7053406
• Log P: 2.705347
• 摩尔折射率: 91.9412 cm^3
• 极化性: 34.762825 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.12
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6