2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 829719
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: N1(CC(C1)c1ncccc1)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H20N2OS/c1-2-8-18-15(4-1)13-10-19(11-13)12-14-6-7-17(21-14)16-5-3-9-20-16/h1-2,4,6-8,13,16H,3,5,9-12H2
• InChIKey: QIHDCRUJWNLUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)pyridine
• 别名: 2-(1-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72675514
• LogD (pH = 7.4): 2.432845
• Log P: 2.9073822
• 摩尔折射率: 84.7738 cm^3
• 极化性: 33.085007 Å^3
• 极化表面积: 25.36 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: 1.41
• LOG S: -0.29
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4