1-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 548589
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-5-15-8-6-7-9-17(15)25-16-10-22(11-16)20(24)18-12(2)19(14(4)23)21-13(18)3/h6-9,16,21H,5,10-11H2,1-4H3
• InChIKey: ZDCISQMRSNLPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.46169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0320354
• LogD (pH = 7.4): 3.0320323
• Log P: 3.0320356
• 摩尔折射率: 98.0554 cm^3
• 极化性: 36.8166 Å^3
• 极化表面积: 62.4 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: 1
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5