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

• ChemBase编号: 838073
• 分子式: C16H21ClN2O2S2
• 平均质量: 372.93314
• 单一同位素质量: 372.0732976
• SMILES: N1C(=O)C(SCC1C(=O)NCCSCc1cc(Cl)ccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2S2/c1-16(2)15(21)19-13(10-23-16)14(20)18-6-7-22-9-11-4-3-5-12(17)8-11/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: JBDFFUUHCLQTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.052118
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.501063
• LogD (pH = 7.4): 2.5009785
• Log P: 2.501064
• 摩尔折射率: 98.4255 cm^3
• 极化性: 38.446884 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6