3-chloro-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 391773
• 分子式: C14H13ClFNO3S2
• 平均质量: 361.8393232
• 单一同位素质量: 361.00094118
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H13ClFNO3S2/c15-12-11-9(16)2-1-3-10(11)21-13(12)14(18)17-6-8-4-5-22(19,20)7-8/h1-3,8H,4-7H2,(H,17,18)
• InChIKey: RTOPRDFXNFRJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7004051
• LogD (pH = 7.4): 1.7004048
• Log P: 1.7004051
• 摩尔折射率: 84.1267 cm^3
• 极化性: 33.708508 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: 2.1
• LOG S: -3.63
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 3