3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 629656
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N2O3/c1-4-14-7-5-6-8-16(14)24-15-10-21(11-15)19(23)17-12(2)9-13(3)20-18(17)22/h5-9,15H,4,10-11H2,1-3H3,(H,20,22)
• InChIKey: ISSMNSBMYKTYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.180229
• LogD (pH = 7.4): 2.180141
• Log P: 2.1802304
• 摩尔折射率: 93.7319 cm^3
• 极化性: 35.346577 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.98
• LOG S: -3.27
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4