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

• ChemBase编号: 318501
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(C(=O)N(CC(=O)c2ccc(cc2)O)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-22(13-18(25)15-4-6-17(24)7-5-15)20(27)16-9-19(26)23(12-16)11-14-3-2-8-21-10-14/h2-8,10,16,24H,9,11-13H2,1H3
• InChIKey: WENKQNABURDXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.729778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02377456
• LogD (pH = 7.4): -0.06795453
• Log P: 0.098585986
• 摩尔折射率: 99.1944 cm^3
• 极化性: 37.96538 Å^3
• 极化表面积: 90.81 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: -0.07
• LOG S: -1.25
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6