N-[(5-ethylpyridin-2-yl)methyl]-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 456132
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ncc(cc2)CC)C)C1)c1cc(O)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CC(=O)N(C1)c1cccc(c1)O)C
• InChI: InChI=1S/C20H23N3O3/c1-3-14-7-8-16(21-11-14)13-22(2)20(26)15-9-19(25)23(12-15)17-5-4-6-18(24)10-17/h4-8,10-11,15,24H,3,9,12-13H2,1-2H3
• InChIKey: CVYQFJIUPTULCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5148337
• LogD (pH = 7.4): 1.556514
• Log P: 1.563784
• 摩尔折射率: 98.1903 cm^3
• 极化性: 37.803463 Å^3
• 极化表面积: 73.74 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: 0.78
• LOG S: -1.14
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5