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

• ChemBase编号: 355878
• 分子式: C23H19FN2O3
• 平均质量: 390.4069632
• 单一同位素质量: 390.1379707
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C23H19FN2O3/c1-14-18-4-3-5-19(24)22(18)29-21(14)23(27)26-20(16-10-12-25-13-11-16)15-6-8-17(28-2)9-7-15/h3-13,20H,1-2H3,(H,26,27)
• InChIKey: MTFPAXBCHLZYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.190341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8098984
• LogD (pH = 7.4): 3.914617
• Log P: 3.9161797
• 摩尔折射率: 107.211 cm^3
• 极化性: 41.606167 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.1
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4