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

• ChemBase编号: 676939
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C18H20N2O5/c1-23-13-5-3-6-14(9-13)25-15-10-20(11-15)17(21)12-19-8-4-7-16(24-2)18(19)22/h3-9,15H,10-12H2,1-2H3
• InChIKey: BWMLPIZWXPNFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.238884
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5995543
• LogD (pH = 7.4): 0.5995543
• Log P: 0.5995543
• 摩尔折射率: 92.0774 cm^3
• 极化性: 34.9949 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6