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

• ChemBase编号: 582062
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2c(CC)cccc2)C1)c1cc(O)ccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CN(C(=O)C1)c1cccc(c1)O
• InChI: InChI=1S/C22H24N2O4/c1-2-15-6-3-4-9-20(15)28-19-13-23(14-19)22(27)16-10-21(26)24(12-16)17-7-5-8-18(25)11-17/h3-9,11,16,19,25H,2,10,12-14H2,1H3
• InChIKey: XRDXGHWMIDNETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1-(3-hydroxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5077193
• LogD (pH = 7.4): 2.5011866
• Log P: 2.5078032
• 摩尔折射率: 104.5102 cm^3
• 极化性: 40.49776 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5