2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 576122
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H20N2O/c1-15-8-9-20(23-15)17-6-4-5-16(11-17)12-22-13-18(14-22)19-7-2-3-10-21-19/h2-11,18H,12-14H2,1H3
• InChIKey: YFHAYBULORAFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azetidin-3-yl)pyridine
• 别名: 2-{1-[3-(5-methyl-2-furyl)benzyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9988318
• LogD (pH = 7.4): 2.7592027
• Log P: 3.4277534
• 摩尔折射率: 91.9983 cm^3
• 极化性: 36.75807 Å^3
• 极化表面积: 29.27 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: 3.3
• LOG S: -1.93
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4