N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)oxolane-3-carboxamide

• ChemBase编号: 478205
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CC=C)C1COCC1
• Canonical SMILES: C=CCN(C(=O)C1COCC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H21NO2S/c1-3-9-17(16(18)14-8-10-19-12-14)11-13-4-6-15(20-2)7-5-13/h3-7,14H,1,8-12H2,2H3
• InChIKey: BLIPBUIQXMCINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)oxolane-3-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)oxolane-3-carboxamide
• 别名: N-allyl-N-[4-(methylthio)benzyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6333485
• LogD (pH = 7.4): 2.6333485
• Log P: 2.6333485
• 摩尔折射率: 84.7892 cm^3
• 极化性: 32.71289 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.54
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6