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

• ChemBase编号: 324152
• 分子式: C22H16ClF2N3O2
• 平均质量: 427.8311464
• 单一同位素质量: 427.08991089
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)/C=C/c1c(ccc(c1)F)F
• Canonical SMILES: O=C(/C=C/c1cc(F)ccc1F)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C22H16ClF2N3O2/c23-19-8-14(16-9-26-12-27-10-16)5-15-7-18(30-22(15)19)11-28-21(29)4-1-13-6-17(24)2-3-20(13)25/h1-6,8-10,12,18H,7,11H2,(H,28,29)/b4-1+
• InChIKey: BLUMTQBORFAOFY-DAFODLJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.421237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9096634
• LogD (pH = 7.4): 3.9096878
• Log P: 3.9096885
• 摩尔折射率: 110.3489 cm^3
• 极化性: 42.35422 Å^3
• 极化表面积: 64.11 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: 4.42
• LOG S: -6.97
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5