1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 727266
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1cc(CN2CC(C2)Oc2ccccc2OC)c(cc1OC)F
• InChI: InChI=1S/C19H22FNO4/c1-22-16-6-4-5-7-17(16)25-14-11-21(12-14)10-13-8-18(23-2)19(24-3)9-15(13)20/h4-9,14H,10-12H2,1-3H3
• InChIKey: GMWSHUMCBJPXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.89974
• LogD (pH = 7.4): 3.1130948
• Log P: 3.1166224
• 摩尔折射率: 92.4601 cm^3
• 极化性: 35.99105 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.15
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7