3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 723891
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H22N2O3/c1-12-10-13(2)20(3)18(22)17(12)19(23)21-9-8-16(21)14-6-5-7-15(11-14)24-4/h5-7,10-11,16H,8-9H2,1-4H3
• InChIKey: UEEOCFSGZBKKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4286278
• LogD (pH = 7.4): 1.4286283
• Log P: 1.4286283
• 摩尔折射率: 94.3754 cm^3
• 极化性: 35.418182 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.92
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3