N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 617117
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CCN1CCCC1=O)C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)14-24-17-8-5-4-7-16(17)13-20(3)18(22)10-12-21-11-6-9-19(21)23/h4-5,7-8,15H,6,9-14H2,1-3H3
• InChIKey: IREMGCQBAINOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8105773
• LogD (pH = 7.4): 1.8105774
• Log P: 1.8105774
• 摩尔折射率: 94.3742 cm^3
• 极化性: 36.63007 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8