N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 587229
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)c1c(cco1)C
• Canonical SMILES: Fc1ccc(c2c1CC(O2)CNC(=O)c1occc1C)c1ccncc1
• InChI: InChI=1S/C20H17FN2O3/c1-12-6-9-25-18(12)20(24)23-11-14-10-16-17(21)3-2-15(19(16)26-14)13-4-7-22-8-5-13/h2-9,14H,10-11H2,1H3,(H,23,24)
• InChIKey: ZUZHFPQXWHVIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8791203
• LogD (pH = 7.4): 2.936396
• Log P: 2.9371903
• 摩尔折射率: 94.1929 cm^3
• 极化性: 36.568302 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.8
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4