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

• ChemBase编号: 679553
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-17-7-3-4-8-20(17)28-19-14-25(15-19)22(27)18-10-21(26)24(13-18)12-16-6-5-9-23-11-16/h3-9,11,18-19H,2,10,12-15H2,1H3
• InChIKey: NVBLZWJHDZKAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5879364
• LogD (pH = 7.4): 1.6592011
• Log P: 1.6602107
• 摩尔折射率: 105.2074 cm^3
• 极化性: 40.841206 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.9
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6