N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 731000
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-17-4-2-3-5-18(17)27-19(14)11-23-21(26)16-10-20(25)24(13-16)12-15-6-8-22-9-7-15/h2-9,16H,10-13H2,1H3,(H,23,26)
• InChIKey: HHRQQTLKDKKXFV-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-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.608151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1536682
• LogD (pH = 7.4): 1.2616521
• Log P: 1.2632719
• 摩尔折射率: 100.7875 cm^3
• 极化性: 39.734333 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