1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylphenoxy)azetidine

• ChemBase编号: 390748
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H23NO4/c1-14-5-3-4-6-17(14)25-16-12-21(13-16)11-15-9-19-20(10-18(15)22-2)24-8-7-23-19/h3-6,9-10,16H,7-8,11-13H2,1-2H3
• InChIKey: XNASWEHLBSQYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylphenoxy)azetidine
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylphenoxy)azetidine
• 别名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8133237
• LogD (pH = 7.4): 3.304048
• Log P: 3.3158169
• 摩尔折射率: 95.3159 cm^3
• 极化性: 37.348835 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.31
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5