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

• ChemBase编号: 625798
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2c(C)cccc2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H22N2O4/c1-14-5-2-3-8-19(14)27-18-12-22(13-18)21(26)15-9-20(25)23(11-15)16-6-4-7-17(24)10-16/h2-8,10,15,18,24H,9,11-13H2,1H3
• InChIKey: OJKOPOLVPTYRCI-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.0631506
• LogD (pH = 7.4): 2.056618
• Log P: 2.0632346
• 摩尔折射率: 99.9092 cm^3
• 极化性: 38.660446 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4