N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-1-benzothiophene-5-carboxamide

• ChemBase编号: 635775
• 分子式: C15H17NO3S2
• 平均质量: 323.43038
• 单一同位素质量: 323.06498541
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cc3c(scc3)cc2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ccs2)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H17NO3S2/c1-16(13-5-8-21(18,19)9-6-13)15(17)12-2-3-14-11(10-12)4-7-20-14/h2-4,7,10,13H,5-6,8-9H2,1H3
• InChIKey: CQPXWKAQJBFIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98730624
• LogD (pH = 7.4): 0.9873064
• Log P: 0.9873064
• 摩尔折射率: 84.0999 cm^3
• 极化性: 33.82743 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: 1.82
• LOG S: -3.11
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2