N-(1,1-dioxo-1λ6-thian-4-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 412464
• 分子式: C16H23NO3S2
• 平均质量: 341.48872
• 单一同位素质量: 341.1119356
• SMILES: c1(C(=O)N(C2CCS(=O)(=O)CC2)C)sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C16H23NO3S2/c1-11-3-4-14-12(9-11)10-15(21-14)16(18)17(2)13-5-7-22(19,20)8-6-13/h10-11,13H,3-9H2,1-2H3
• InChIKey: KBPSCQWOCVYPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8958757
• LogD (pH = 7.4): 1.8958757
• Log P: 1.8958757
• 摩尔折射率: 89.6186 cm^3
• 极化性: 34.692818 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.54
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2