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

• ChemBase编号: 676745
• 分子式: C27H22FN3O2
• 平均质量: 439.4808832
• 单一同位素质量: 439.16960518
• SMILES: c12c(c3ncccn3)ccc(c1CC(O2)CNC(=O)C(c1ccccc1)c1ccccc1)F
• Canonical SMILES: Fc1ccc(c2c1CC(O2)CNC(=O)C(c1ccccc1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C27H22FN3O2/c28-23-13-12-21(26-29-14-7-15-30-26)25-22(23)16-20(33-25)17-31-27(32)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-15,20,24H,16-17H2,(H,31,32)
• InChIKey: IZRGORYBGYYOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• IUPAC传统名: N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• 别名: N-{[4-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 14.60169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0198145
• LogD (pH = 7.4): 5.01983
• Log P: 5.01983
• 摩尔折射率: 134.5778 cm^3
• 极化性: 48.01141 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.64
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6