3-chloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 468999
• 分子式: C15H13ClFN3OS2
• 平均质量: 369.8646232
• 单一同位素质量: 369.01725995
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C15H13ClFN3OS2/c1-20(2)15-19-8(7-22-15)6-18-14(21)13-12(16)11-9(17)4-3-5-10(11)23-13/h3-5,7H,6H2,1-2H3,(H,18,21)
• InChIKey: XPLIRNAXACCLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-fluoro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.211052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.059391
• LogD (pH = 7.4): 4.0597987
• Log P: 4.0598044
• 摩尔折射率: 91.3792 cm^3
• 极化性: 35.043015 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4