1-ethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 780298
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C17H22N2O3/c1-3-18-9-13(8-16(18)20)17(21)19-10-15(11-19)22-14-6-4-5-12(2)7-14/h4-7,13,15H,3,8-11H2,1-2H3
• InChIKey: OQLQOEJISLCYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[3-(3-methylphenoxy)-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): 1.0656493
• LogD (pH = 7.4): 1.0656494
• Log P: 1.0656494
• 摩尔折射率: 82.8993 cm^3
• 极化性: 32.15649 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4