3-chloro-4-fluoro-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 494102
• 分子式: C15H14ClFN4O2S
• 平均质量: 368.8136632
• 单一同位素质量: 368.05100261
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H14ClFN4O2S/c1-23-6-5-21-8-19-20-11(21)7-18-15(22)14-13(16)12-9(17)3-2-4-10(12)24-14/h2-4,8H,5-7H2,1H3,(H,18,22)
• InChIKey: CXJJMROIEWSQEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6980772
• LogD (pH = 7.4): 1.6981895
• Log P: 1.6981914
• 摩尔折射率: 91.2293 cm^3
• 极化性: 34.556965 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6