N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 389838
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(C(=O)NCC2Oc3c(c4ncccc4)cc(cc3C2)F)c(occ1)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1ccoc1C
• InChI: InChI=1S/C20H17FN2O3/c1-12-16(5-7-25-12)20(24)23-11-15-9-13-8-14(21)10-17(19(13)26-15)18-4-2-3-6-22-18/h2-8,10,15H,9,11H2,1H3,(H,23,24)
• InChIKey: WMMATXDQUJRNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.452198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0847538
• LogD (pH = 7.4): 3.0891232
• Log P: 3.0891795
• 摩尔折射率: 94.0519 cm^3
• 极化性: 36.57423 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: 3.16
• LOG S: -5.32
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4