N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 624025
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)c1cc2cc(oc2cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cc(o2)C)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C21H20FN3O2/c1-3-25(9-8-20-23-17-6-5-16(22)12-18(17)24-20)21(26)14-4-7-19-15(11-14)10-13(2)27-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24)
• InChIKey: QKSCTJBZMMPVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2202952
• LogD (pH = 7.4): 3.4464254
• Log P: 3.4503434
• 摩尔折射率: 101.4351 cm^3
• 极化性: 40.224476 Å^3
• 极化表面积: 62.13 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: 3.67
• LOG S: -6.11
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5