2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 835769
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S1(=O)(=O)CCN(CC(=O)NCCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H22N2O4S/c1-21-14-4-2-13(3-5-14)6-7-16-15(18)12-17-8-10-22(19,20)11-9-17/h2-5H,6-12H2,1H3,(H,16,18)
• InChIKey: DFXQCSDIJMXRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(1,1-dioxidothiomorpholin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.06324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39940813
• LogD (pH = 7.4): -0.39929536
• Log P: -0.3992939
• 摩尔折射率: 84.2242 cm^3
• 极化性: 33.78859 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.0
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6