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

• ChemBase编号: 505886
• 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)C1OCCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCO1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H21NO2S/c1-3-10-17(16(18)15-5-4-11-19-15)12-13-6-8-14(20-2)9-7-13/h3,6-9,15H,1,4-5,10-12H2,2H3
• InChIKey: OEYGDZIWCZKOEC-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-2-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)oxolane-2-carboxamide
• 别名: N-allyl-N-[4-(methylthio)benzyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.870546
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.944636
• LogD (pH = 7.4): 2.944636
• Log P: 2.944636
• 摩尔折射率: 84.5332 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: 3.02
• LOG S: -3.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6