1-tert-butyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 690721
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2cc(ccc2)CC)C1)C(C)(C)C
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-5-14-7-6-8-16(9-14)25-17-12-21(13-17)19(24)15-10-18(23)22(11-15)20(2,3)4/h6-9,15,17H,5,10-13H2,1-4H3
• InChIKey: JMWZYICNKMDWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[3-(3-ethylphenoxy)-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): 2.2073696
• LogD (pH = 7.4): 2.2073698
• Log P: 2.2073698
• 摩尔折射率: 96.5573 cm^3
• 极化性: 37.671227 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: 2.46
• LOG S: -3.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5