N-[2-(4-fluorobenzenesulfonyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 652410
• 分子式: C15H19FN2O4S2
• 平均质量: 374.4507632
• 单一同位素质量: 374.07702732
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O4S2/c1-15(2)14(20)18-12(9-23-15)13(19)17-7-8-24(21,22)11-5-3-10(16)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: FUAZZEGAYKQMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.311361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4208698
• LogD (pH = 7.4): 0.4204042
• Log P: 0.42087576
• 摩尔折射率: 89.6454 cm^3
• 极化性: 35.598694 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5