1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-(3-methylphenoxy)azetidine

• ChemBase编号: 654780
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC(C1)Oc1cccc(c1)C)Cl
• InChI: InChI=1S/C19H22ClNO3/c1-13-5-4-6-15(7-13)24-16-11-21(12-16)10-14-8-17(20)19(23-3)9-18(14)22-2/h4-9,16H,10-12H2,1-3H3
• InChIKey: PFWZXENUISMWIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9689288
• LogD (pH = 7.4): 4.244131
• Log P: 4.249058
• 摩尔折射率: 95.6265 cm^3
• 极化性: 37.43839 Å^3
• 极化表面积: 30.93 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: 3.91
• LOG S: -4.07
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6