1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 634968
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C19H22N2O4/c1-3-14-7-4-5-8-16(14)25-15-11-21(12-15)18(22)13-20-10-6-9-17(24-2)19(20)23/h4-10,15H,3,11-13H2,1-2H3
• InChIKey: BFCGLEKNOGZIGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.238884
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7152156
• LogD (pH = 7.4): 1.7152156
• Log P: 1.7152156
• 摩尔折射率: 95.2564 cm^3
• 极化性: 36.052902 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6