N-[2-(2-ethylphenoxy)ethyl]-N-methyl-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 790690
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: S1(=O)(=O)CCC(C(=O)N(CCOc2c(CC)cccc2)C)CC1
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H25NO4S/c1-3-14-6-4-5-7-16(14)22-11-10-18(2)17(19)15-8-12-23(20,21)13-9-15/h4-7,15H,3,8-13H2,1-2H3
• InChIKey: AHTMICJXOTWERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyltetrahydro-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): 1.3189663
• LogD (pH = 7.4): 1.3189665
• Log P: 1.3189665
• 摩尔折射率: 90.5589 cm^3
• 极化性: 35.857555 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6