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

• ChemBase编号: 690178
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(c(cc1)OCC=C(C)C)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H28N2O2/c1-4-25-22-13-18(8-9-21(22)26-12-10-17(2)3)14-24-15-19(16-24)20-7-5-6-11-23-20/h5-11,13,19H,4,12,14-16H2,1-3H3
• InChIKey: IZYFFBBOMYLDKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0087843
• LogD (pH = 7.4): 3.612767
• Log P: 3.9234316
• 摩尔折射率: 106.1147 cm^3
• 极化性: 41.12898 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.81
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8