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

• ChemBase编号: 540502
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(c3ncccn3)cccc2C1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C25H24N4O3/c30-22(16-29-15-19(13-23(29)31)17-6-2-1-3-7-17)28-14-20-12-18-8-4-9-21(24(18)32-20)25-26-10-5-11-27-25/h1-11,19-20H,12-16H2,(H,28,30)
• InChIKey: NRFLVXIIHJNEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295458
• LogD (pH = 7.4): 2.2954721
• Log P: 2.2954721
• 摩尔折射率: 130.1321 cm^3
• 极化性: 46.618225 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.61
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6