1-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 506268
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)CC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2)10-14(8-9-21-18)11-19-12-15(13-19)22-17-7-5-4-6-16(17)20-3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: VSMWYCHQBANEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6448299
• LogD (pH = 7.4): 2.3013623
• Log P: 2.6837285
• 摩尔折射率: 87.0552 cm^3
• 极化性: 34.541218 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.9
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5