3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 715679
• 分子式: C14H11ClFN3OS2
• 平均质量: 355.8380432
• 单一同位素质量: 355.00160989
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H11ClFN3OS2/c1-7-18-19-10(21-7)5-6-17-14(20)13-12(15)11-8(16)3-2-4-9(11)22-13/h2-4H,5-6H2,1H3,(H,17,20)
• InChIKey: LARXLYXFMCQADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.401262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7355332
• LogD (pH = 7.4): 2.7355356
• Log P: 2.735536
• 摩尔折射率: 86.5894 cm^3
• 极化性: 33.00102 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.52
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4