1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 487904
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H22N2O3/c1-2-13-6-3-4-7-15(13)22-14-10-19(11-14)17(21)12-18-9-5-8-16(18)20/h3-4,6-7,14H,2,5,8-12H2,1H3
• InChIKey: OLGKAJMVBLXHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.425966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2527413
• LogD (pH = 7.4): 1.2527413
• Log P: 1.2527413
• 摩尔折射率: 82.7504 cm^3
• 极化性: 32.156525 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: 1.53
• LOG S: -2.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5