1-[(5-methylfuran-2-yl)methyl]-3-(3-methylphenoxy)azetidine

• ChemBase编号: 501833
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: N1(Cc2oc(cc2)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C16H19NO2/c1-12-4-3-5-14(8-12)19-16-10-17(11-16)9-15-7-6-13(2)18-15/h3-8,16H,9-11H2,1-2H3
• InChIKey: ALRPZXQQWCRRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-3-(3-methylphenoxy)azetidine
• 别名: 1-[(5-methyl-2-furyl)methyl]-3-(3-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2063959
• LogD (pH = 7.4): 3.1718385
• Log P: 3.2201636
• 摩尔折射率: 75.4359 cm^3
• 极化性: 29.156036 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.79
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4