5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 597239
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H18N2O3/c1-11-4-3-5-12(2)16(11)22-14-9-19(10-14)17(21)13-6-7-15(20)18-8-13/h3-8,14H,9-10H2,1-2H3,(H,18,20)
• InChIKey: HTPAWRKFOAYLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6514561
• LogD (pH = 7.4): 1.6512098
• Log P: 1.6514598
• 摩尔折射率: 83.9959 cm^3
• 极化性: 31.593771 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.0
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3