3-chloro-4-fluoro-N-(pyrimidin-4-ylmethyl)-1-benzothiophene-2-carboxamide

• ChemBase编号: 453113
• 分子式: C14H9ClFN3OS
• 平均质量: 321.7571632
• 单一同位素质量: 321.01388882
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCc1ccncn1
• InChI: InChI=1S/C14H9ClFN3OS/c15-12-11-9(16)2-1-3-10(11)21-13(12)14(20)18-6-8-4-5-17-7-19-8/h1-5,7H,6H2,(H,18,20)
• InChIKey: DPXBQSZTBSFRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-(pyrimidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-(pyrimidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-(4-pyrimidinylmethyl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6851847
• LogD (pH = 7.4): 2.685207
• Log P: 2.6852076
• 摩尔折射率: 78.9332 cm^3
• 极化性: 30.627472 Å^3
• 极化表面积: 54.88 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: 2.61
• LOG S: -3.77
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3