1-ethyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 745047
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C18H24N2O3/c1-3-19-9-15(8-17(19)21)18(22)20-10-16(11-20)23-12-14-7-5-4-6-13(14)2/h4-7,15-16H,3,8-12H2,1-2H3
• InChIKey: NLNUIZOWCRJJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0990973
• LogD (pH = 7.4): 1.0990974
• Log P: 1.0990974
• 摩尔折射率: 88.0032 cm^3
• 极化性: 34.00495 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5