N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

• ChemBase编号: 363443
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)CCCc1ccccc1)F
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1)CCCc1ccccc1
• InChI: InChI=1S/C23H22FN3O2/c24-19-9-17-10-20(29-23(17)21(11-19)18-12-25-15-26-13-18)14-27-22(28)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9,11-13,15,20H,4,7-8,10,14H2,(H,27,28)
• InChIKey: NKXGIGFXNOTJBI-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}-4-phenylbutanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.784946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5269709
• LogD (pH = 7.4): 3.5269868
• Log P: 3.526987
• 摩尔折射率: 108.8354 cm^3
• 极化性: 42.7803 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.91
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7