ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylate

• ChemBase编号: 468791
• 分子式: C16H15NO4
• 平均质量: 285.2946
• 单一同位素质量: 285.10010797
• SMILES: c1(C(=O)OCC)cc(c2cc3c(OCCO3)cc2)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15NO4/c1-2-19-16(18)13-7-12(9-17-10-13)11-3-4-14-15(8-11)21-6-5-20-14/h3-4,7-10H,2,5-6H2,1H3
• InChIKey: GJIYCWJNBZFSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2753096
• LogD (pH = 7.4): 2.2762048
• Log P: 2.2762163
• 摩尔折射率: 76.7686 cm^3
• 极化性: 30.944036 Å^3
• 极化表面积: 57.65 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.66
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 4