N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 755021
• 分子式: C17H23FN2O2S2
• 平均质量: 370.5051232
• 单一同位素质量: 370.11849821
• SMILES: N1C(=O)C(SCC1C(=O)NCCCSCc1c(F)cccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2S2/c1-17(2)16(22)20-14(11-24-17)15(21)19-8-5-9-23-10-12-6-3-4-7-13(12)18/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: WMGSAULALZDCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.987972
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2555873
• LogD (pH = 7.4): 2.2554893
• Log P: 2.2555885
• 摩尔折射率: 98.5485 cm^3
• 极化性: 38.086452 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7