N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 846185
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CC(C(=O)NCc2c(c3c(o2)cccc3)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-17-7-2-3-8-18(17)27-19(14)11-23-21(26)15-10-20(25)24(12-15)13-16-6-4-5-9-22-16/h2-9,15H,10-13H2,1H3,(H,23,26)
• InChIKey: RIYZCUJMZUJCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.615693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3270576
• LogD (pH = 7.4): 1.344516
• Log P: 1.3447438
• 摩尔折射率: 100.2653 cm^3
• 极化性: 39.735447 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.48
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5