3-chloro-4-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 412228
• 分子式: C15H11ClFN3OS2
• 平均质量: 367.8487432
• 单一同位素质量: 367.00160989
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H11ClFN3OS2/c16-12-11-9(17)2-1-3-10(11)23-13(12)14(21)18-6-8-7-20-4-5-22-15(20)19-8/h1-3,7H,4-6H2,(H,18,21)
• InChIKey: ALHBNFLBNDNYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.23277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5531433
• LogD (pH = 7.4): 3.5946233
• Log P: 3.5951807
• 摩尔折射率: 90.5868 cm^3
• 极化性: 35.17959 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3