N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 467574
• 分子式: C14H19NO3S2
• 平均质量: 313.43556
• 单一同位素质量: 313.08063547
• SMILES: S1(=O)(=O)CC(CNC(=O)c2scc3c2CCCC3)CC1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19NO3S2/c16-14(15-7-10-5-6-20(17,18)9-10)13-12-4-2-1-3-11(12)8-19-13/h8,10H,1-7,9H2,(H,15,16)
• InChIKey: VFPVOCASZOTHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.894812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3103299
• LogD (pH = 7.4): 1.3103299
• Log P: 1.3103299
• 摩尔折射率: 80.3534 cm^3
• 极化性: 31.02872 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: 1.42
• LOG S: -2.7
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 3