5-acetyl-3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 765892
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(OC)ccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C19H20N2O5/c1-11-16(12(2)22)8-17(18(23)20-11)19(24)21-9-15(10-21)26-14-6-4-5-13(7-14)25-3/h4-8,15H,9-10H2,1-3H3,(H,20,23)
• InChIKey: FMUMEXVNSQVKKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5858791
• LogD (pH = 7.4): 0.585262
• Log P: 0.5858871
• 摩尔折射率: 95.8212 cm^3
• 极化性: 36.216152 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.89
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 5