6,6-dimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 617996
• 分子式: C14H20N2O2S2
• 平均质量: 312.4508
• 单一同位素质量: 312.09661989
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1c(ccs1)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCc1sccc1C
• InChI: InChI=1S/C14H20N2O2S2/c1-9-5-7-19-11(9)4-6-15-12(17)10-8-20-14(2,3)13(18)16-10/h5,7,10H,4,6,8H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: NODSROONRXTZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-[2-(3-methyl-2-thienyl)ethyl]-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9233378
• Log P: 1.9233923
• 摩尔折射率: 83.2421 cm^3
• 极化性: 32.098957 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.249203
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9233916

Provided by Chembridge

• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2