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

• ChemBase编号: 747931
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c1-2-19-8-13(7-16(19)21)17(22)20-9-14(10-20)23-11-12-5-3-4-6-15(12)18/h3-6,13-14H,2,7-11H2,1H3
• InChIKey: HCESTELWPSVXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({3-[(2-fluorobenzyl)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): 0.7283778
• LogD (pH = 7.4): 0.7283779
• Log P: 0.7283779
• 摩尔折射率: 83.1784 cm^3
• 极化性: 31.955261 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: 1.1
• LOG S: -2.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5