2-(4-phenylmethanesulfonylmorpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 707732
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S(=O)(=O)(N1C(CC(=O)N2CCSCC2)COCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O4S2/c20-17(18-7-10-24-11-8-18)12-16-13-23-9-6-19(16)25(21,22)14-15-4-2-1-3-5-15/h1-5,16H,6-14H2
• InChIKey: PISJJMTYOSCVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylmethanesulfonylmorpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-phenylmethanesulfonylmorpholin-3-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-(benzylsulfonyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34659582
• LogD (pH = 7.4): 0.34659588
• Log P: 0.34659588
• 摩尔折射率: 99.1011 cm^3
• 极化性: 39.44077 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4