1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 485566
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CN(c2ccccc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C19H22N2O3/c1-20(15-8-4-3-5-9-15)14-19(22)21-12-16(13-21)24-18-11-7-6-10-17(18)23-2/h3-11,16H,12-14H2,1-2H3
• InChIKey: ACONFVJSGWDYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: N-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.538418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5743027
• LogD (pH = 7.4): 2.574303
• Log P: 2.574303
• 摩尔折射率: 92.9034 cm^3
• 极化性: 35.7868 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6