1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 487749
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C19H21NO3/c1-14-7-3-4-8-15(14)11-19(21)20-12-16(13-20)23-18-10-6-5-9-17(18)22-2/h3-10,16H,11-13H2,1-2H3
• InChIKey: VSIHUMRWYXTXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 3-(2-methoxyphenoxy)-1-[(2-methylphenyl)acetyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1394455
• LogD (pH = 7.4): 3.1394455
• Log P: 3.1394455
• 摩尔折射率: 88.739 cm^3
• 极化性: 34.567352 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.04
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5