4-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

• ChemBase编号: 560418
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)Nc2ccc(cc2)CCO)cc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H24N2O4S/c23-12-9-16-3-7-19(8-4-16)21-20(24)18-5-1-17(2-6-18)15-22-10-13-27(25,26)14-11-22/h1-8,23H,9-15H2,(H,21,24)
• InChIKey: FXWCZSKKAMKNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• IUPAC传统名: 4-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• 别名: 4-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.222167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1869509
• LogD (pH = 7.4): 1.1881799
• Log P: 1.1881956
• 摩尔折射率: 107.3069 cm^3
• 极化性: 41.340942 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.62
• LOG S: -2.56
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6