3-chloro-4-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 717537
• 分子式: C16H15ClFN3O2S
• 平均质量: 367.8256032
• 单一同位素质量: 367.05575364
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1nccn1C
• InChI: InChI=1S/C16H15ClFN3O2S/c1-20-6-5-19-12(20)9-21(7-8-22)16(23)15-14(17)13-10(18)3-2-4-11(13)24-15/h2-6,22H,7-9H2,1H3
• InChIKey: LEBNDQPDLRCUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6906381
• LogD (pH = 7.4): 2.221534
• Log P: 2.2391927
• 摩尔折射率: 91.1586 cm^3
• 极化性: 35.31787 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5