4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 459276
• 分子式: C16H15FN2O3
• 平均质量: 302.3003032
• 单一同位素质量: 302.10667057
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OC1CN(C1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H15FN2O3/c1-10-6-11(7-15(20)18-10)16(21)19-8-12(9-19)22-14-5-3-2-4-13(14)17/h2-7,12H,8-9H2,1H3,(H,18,20)
• InChIKey: HQZUOYIIOBGHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9693897
• LogD (pH = 7.4): 0.9692874
• Log P: 0.96939164
• 摩尔折射率: 79.949 cm^3
• 极化性: 29.619518 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: 0.4
• LOG S: -1.75
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3