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

• ChemBase编号: 361391
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C18H20N2O4/c1-23-14-6-3-5-13(11-14)15-8-10-20(15)17(21)12-19-9-4-7-16(24-2)18(19)22/h3-7,9,11,15H,8,10,12H2,1-2H3
• InChIKey: DDHLRDYKAZSITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73993754
• LogD (pH = 7.4): 0.73993754
• Log P: 0.73993754
• 摩尔折射率: 91.0032 cm^3
• 极化性: 34.28681 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.14
• LOG S: -2.57
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5