N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 394259
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)OC)O)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)9-20-11-14(8-17(20)22)18(23)19(3)10-13-5-6-16(24-4)15(21)7-13/h5-7,12,14,21H,8-11H2,1-4H3
• InChIKey: UNLWVPPLTVFOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-(3-hydroxy-4-methoxybenzyl)-1-isobutyl-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.850244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1706486
• LogD (pH = 7.4): 1.1691408
• Log P: 1.170668
• 摩尔折射率: 91.657 cm^3
• 极化性: 35.413586 Å^3
• 极化表面积: 70.08 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: 2.4
• LOG S: -3.69
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6