N-[3-(2-ethylphenoxy)propyl]-N-methyl-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 416647
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: S1(=O)(=O)CCC(C(=O)N(CCCOc2c(CC)cccc2)C)CC1
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H27NO4S/c1-3-15-7-4-5-8-17(15)23-12-6-11-19(2)18(20)16-9-13-24(21,22)14-10-16/h4-5,7-8,16H,3,6,9-14H2,1-2H3
• InChIKey: FSQSMYRACAYIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[3-(2-ethylphenoxy)propyl]-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): 1.3789258
• LogD (pH = 7.4): 1.3789263
• Log P: 1.3789263
• 摩尔折射率: 95.4243 cm^3
• 极化性: 37.69437 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: 1.13
• LOG S: -2.75
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7