N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 374666
• 分子式: C26H24FN3O3
• 平均质量: 445.4854632
• 单一同位素质量: 445.18016986
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(c3ncccc3)cc(cc2C1)F
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Oc2c(C1)cc(cc2c1ccccn1)F
• InChI: InChI=1S/C26H24FN3O3/c27-20-10-18-11-21(33-26(18)22(13-20)23-8-4-5-9-28-23)14-29-24(31)16-30-15-19(12-25(30)32)17-6-2-1-3-7-17/h1-10,13,19,21H,11-12,14-16H2,(H,29,31)
• InChIKey: QZWMYJOMPORUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -5.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.82

JChem

• 摩尔折射率: 120.8804 cm^3
• 极化性: 47.832886 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.628325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.734945
• LogD (pH = 7.4): 2.7393146
• Log P: 2.7393708