3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(2-methylpropyl)propanamide

• ChemBase编号: 378550
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N(CC(C)C)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(CC(C)C)C)CCC(=O)N1
• InChI: InChI=1S/C24H32N2O3/c1-17(2)16-26(3)23(28)12-14-24(13-11-22(27)25-24)15-18-9-10-21(29-4)20-8-6-5-7-19(18)20/h5-10,17H,11-16H2,1-4H3,(H,25,27)
• InChIKey: TYAITPTXLYIKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(2-methylpropyl)propanamide
• 别名: N-isobutyl-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.539141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1372356
• LogD (pH = 7.4): 3.137236
• Log P: 3.1372364
• 摩尔折射率: 114.9975 cm^3
• 极化性: 45.991154 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.55
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6