1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 590796
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(CC(C1)O)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CC(C1)O
• InChI: InChI=1S/C16H23NO3/c1-12(2)6-7-20-15-5-4-13(8-16(15)19-3)9-17-10-14(18)11-17/h4-6,8,14,18H,7,9-11H2,1-3H3
• InChIKey: VULQOAQVMOEMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)azetidin-3-ol
• 别名: 1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.792512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5056521
• LogD (pH = 7.4): 2.1399493
• Log P: 2.1586862
• 摩尔折射率: 80.6388 cm^3
• 极化性: 31.267838 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.35
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6