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

• ChemBase编号: 760765
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(cc(cc2)c2cnccc2)C1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Oc2c(C1)cc(cc2)c1cccnc1
• InChI: InChI=1S/C26H25N3O3/c30-25(17-29-16-22(13-26(29)31)18-5-2-1-3-6-18)28-15-23-12-21-11-19(8-9-24(21)32-23)20-7-4-10-27-14-20/h1-11,14,22-23H,12-13,15-17H2,(H,28,30)
• InChIKey: LFKANIWDUHYLBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1488624
• LogD (pH = 7.4): 2.209966
• Log P: 2.2108185
• 摩尔折射率: 121.036 cm^3
• 极化性: 48.183655 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6