1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 472662
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(Cc2c(c(c(cc2)OC)C)OC)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H25NO4/c1-14-17(22-2)10-9-15(20(14)24-4)11-21-12-16(13-21)25-19-8-6-5-7-18(19)23-3/h5-10,16H,11-13H2,1-4H3
• InChIKey: HQSPSQPOUOBCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-(2,4-dimethoxy-3-methylbenzyl)-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): 2.8676805
• LogD (pH = 7.4): 3.4703546
• Log P: 3.487342
• 摩尔折射率: 97.2849 cm^3
• 极化性: 38.07909 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: 3.1
• LOG S: -3.34
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7