N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 824717
• 分子式: C14H15NO3S2
• 平均质量: 309.4038
• 单一同位素质量: 309.04933535
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3c(scc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H15NO3S2/c16-14(15-8-10-4-6-20(17,18)9-10)12-1-2-13-11(7-12)3-5-19-13/h1-3,5,7,10H,4,6,8-9H2,(H,15,16)
• InChIKey: UGTMHFPFSAGVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-benzothiophene-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.953111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8212189
• LogD (pH = 7.4): 0.82121915
• Log P: 0.82121915
• 摩尔折射率: 79.3214 cm^3
• 极化性: 31.9905 Å^3
• 极化表面积: 63.24 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: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.77
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 3