7-fluoro-3-methyl-N-[2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 365748
• 分子式: C17H15FN2O2
• 平均质量: 298.3116032
• 单一同位素质量: 298.11175595
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCc1ccncc1
• InChI: InChI=1S/C17H15FN2O2/c1-11-13-3-2-4-14(18)16(13)22-15(11)17(21)20-10-7-12-5-8-19-9-6-12/h2-6,8-9H,7,10H2,1H3,(H,20,21)
• InChIKey: UZGVKYSHVQJYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[2-(4-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.164142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.461977
• LogD (pH = 7.4): 2.5765357
• Log P: 2.5782719
• 摩尔折射率: 81.22 cm^3
• 极化性: 31.346962 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.92
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4