3-benzyl-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 669073
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: C1(ON=C(C1)Cc1ccccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O2S/c1-19-8-7-15-14(17)13-10-12(16-18-13)9-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3,(H,15,17)
• InChIKey: RPYFWRYYVSBHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-[2-(methylthio)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.014113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1554663
• LogD (pH = 7.4): 2.165317
• Log P: 2.1654441
• 摩尔折射率: 77.0357 cm^3
• 极化性: 30.019999 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.13
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5