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

• ChemBase编号: 402112
• 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(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C26H25N3O3/c30-24(17-29-16-21(14-25(29)31)18-5-2-1-3-6-18)28-15-22-13-20-7-4-8-23(26(20)32-22)19-9-11-27-12-10-19/h1-12,21-22H,13-17H2,(H,28,30)
• InChIKey: NHRUWSSZJGAAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1583922
• LogD (pH = 7.4): 2.210107
• Log P: 2.2108185
• 摩尔折射率: 121.036 cm^3
• 极化性: 48.187412 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: -5.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6