4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 394254
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H24N2O3/c1-4-19-9-14(8-16(19)21)18(22)20-10-15(11-20)23-17-12(2)6-5-7-13(17)3/h5-7,14-15H,4,8-11H2,1-3H3
• InChIKey: MKUPDJSPWOLMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5790707
• LogD (pH = 7.4): 1.5790707
• Log P: 1.5790707
• 摩尔折射率: 87.9405 cm^3
• 极化性: 33.91997 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: 1.69
• LOG S: -2.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4