2-(2,5-dimethoxyphenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 655693
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CC(C1)Oc1ccccc1C)OC
• InChI: InChI=1S/C20H23NO4/c1-14-6-4-5-7-18(14)25-17-12-21(13-17)20(22)11-15-10-16(23-2)8-9-19(15)24-3/h4-10,17H,11-13H2,1-3H3
• InChIKey: IRQCERPRNRGZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-3-(2-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.981774
• LogD (pH = 7.4): 2.9817743
• Log P: 2.9817743
• 摩尔折射率: 95.2022 cm^3
• 极化性: 37.08444 Å^3
• 极化表面积: 48.0 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: 3.07
• LOG S: -4.31
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6