(2E)-3-(2,3-difluorophenyl)-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase编号: 495930
• 分子式: C23H17F3N2O2
• 平均质量: 410.3884896
• 单一同位素质量: 410.12421245
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)/C=C/c1c(c(F)ccc1)F
• Canonical SMILES: O=C(/C=C/c1cccc(c1F)F)NCC1Oc2c(C1)cc(cc2F)c1cccnc1
• InChI: InChI=1S/C23H17F3N2O2/c24-19-5-1-3-14(22(19)26)6-7-21(29)28-13-18-10-17-9-16(11-20(25)23(17)30-18)15-4-2-8-27-12-15/h1-9,11-12,18H,10,13H2,(H,28,29)/b7-6+
• InChIKey: WTPKWCGZBCNLET-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,3-difluorophenyl)-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2,3-difluorophenyl)-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(2,3-difluorophenyl)-N-{[7-fluoro-5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 13.574652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0952916
• LogD (pH = 7.4): 4.1533766
• Log P: 4.154184
• 摩尔折射率: 106.9393 cm^3
• 极化性: 40.99518 Å^3
• 极化表面积: 51.22 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: 4.74
• LOG S: -7.23
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5