N-ethyl-1,1-dioxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1λ6-thiane-4-carboxamide

• ChemBase编号: 352470
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2c(OCC=C)cccc2)CC)CC1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CCS(=O)(=O)CC1)CC
• InChI: InChI=1S/C18H25NO4S/c1-3-11-23-17-8-6-5-7-16(17)14-19(4-2)18(20)15-9-12-24(21,22)13-10-15/h3,5-8,15H,1,4,9-14H2,2H3
• InChIKey: LCXPFZXJBOCFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,1-dioxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-ethyl-1,1-dioxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1λ^6-thiane-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyltetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3717862
• LogD (pH = 7.4): 1.3717865
• Log P: 1.3717865
• 摩尔折射率: 95.3516 cm^3
• 极化性: 37.520844 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.14
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7