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

• ChemBase编号: 335407
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1(c2ccccc2)CCCCC1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H26FN3O2/c27-21-11-18-12-22(32-24(18)23(13-21)19-14-28-17-29-15-19)16-30-25(31)26(9-5-2-6-10-26)20-7-3-1-4-8-20/h1,3-4,7-8,11,13-15,17,22H,2,5-6,9-10,12,16H2,(H,30,31)
• InChIKey: XIHPGQQDPVULMF-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}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.672148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.606814
• LogD (pH = 7.4): 4.60683
• Log P: 4.60683
• 摩尔折射率: 120.7097 cm^3
• 极化性: 47.575314 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: 4.68
• LOG S: -5.71
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5