3-chloro-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 730703
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H17ClN2O3/c1-2-11-5-3-4-6-15(11)23-13-9-20(10-13)17(22)12-7-14(18)16(21)19-8-12/h3-8,13H,2,9-10H2,1H3,(H,19,21)
• InChIKey: DKPSPVSPKZUJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2433226
• LogD (pH = 7.4): 2.2379086
• Log P: 2.2433927
• 摩尔折射率: 88.347 cm^3
• 极化性: 33.53894 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: 0.99
• LOG S: -2.47
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4