1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylphenoxy)azetidine

• ChemBase编号: 664870
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H25NO3/c1-15-5-4-6-18(9-15)24-19-12-21(13-19)11-16-7-8-20(23-3)17(10-16)14-22-2/h4-10,19H,11-14H2,1-3H3
• InChIKey: DIIKWGYZUBZTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(3-methylphenoxy)azetidine
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-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): 2.7228792
• LogD (pH = 7.4): 3.6365488
• Log P: 3.678461
• 摩尔折射率: 95.9256 cm^3
• 极化性: 37.417213 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.33
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7