2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 628995
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C18H20N2O4/c1-3-12-6-4-5-7-16(12)24-13-10-20(11-13)18(22)14-8-15(21)17(23-2)9-19-14/h4-9,13H,3,10-11H2,1-2H3,(H,19,21)
• InChIKey: QTYITMJPWJYXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.240147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.897997
• LogD (pH = 7.4): 1.8921412
• Log P: 1.8980725
• 摩尔折射率: 91.1515 cm^3
• 极化性: 34.21636 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5