6,6-dimethyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thiomorpholine-3-carboxamide

• ChemBase编号: 370999
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c2c(sc1)CCCC2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H22N2O2S2/c1-16(2)15(20)18-12(9-22-16)14(19)17-7-10-8-21-13-6-4-3-5-11(10)13/h8,12H,3-7,9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: PODQKSDPEKNSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.270601
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5735633
• LogD (pH = 7.4): 2.573512
• Log P: 2.5735638
• 摩尔折射率: 90.9717 cm^3
• 极化性: 34.96786 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3