2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 662155
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H16N2O3/c20-17(12-4-5-15-16(9-12)22-8-7-21-15)19-10-13(11-19)14-3-1-2-6-18-14/h1-6,9,13H,7-8,10-11H2
• InChIKey: FDIKEGMWLAAYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3574747
• LogD (pH = 7.4): 1.390016
• Log P: 1.3904483
• 摩尔折射率: 80.608 cm^3
• 极化性: 30.967556 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.26
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2