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

• ChemBase编号: 685200
• 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)OCc1c(C)cccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H22N2O4/c1-14-6-3-4-7-15(14)13-25-16-10-21(11-16)18(22)12-20-9-5-8-17(24-2)19(20)23/h3-9,16H,10-13H2,1-2H3
• InChIKey: MYTKQORSWWSIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.239258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3040949
• LogD (pH = 7.4): 1.3040949
• Log P: 1.3040949
• 摩尔折射率: 95.7593 cm^3
• 极化性: 36.063557 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: 1.66
• LOG S: -3.11
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6