N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)benzamide

• ChemBase编号: 419712
• 分子式: C26H19F2N3O2
• 平均质量: 443.4447664
• 单一同位素质量: 443.1445333
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)c1cc(c2c(F)cccc2)ccc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C26H19F2N3O2/c27-20-9-18-10-21(33-25(18)23(11-20)19-12-29-15-30-13-19)14-31-26(32)17-5-3-4-16(8-17)22-6-1-2-7-24(22)28/h1-9,11-13,15,21H,10,14H2,(H,31,32)
• InChIKey: OLIMXEOOFAKAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)benzamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)benzamide
• 别名: 2'-fluoro-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.975045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4475956
• LogD (pH = 7.4): 4.4476113
• Log P: 4.447612
• 摩尔折射率: 120.9346 cm^3
• 极化性: 47.634777 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: 4.74
• LOG S: -7.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5