N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide

• ChemBase编号: 493611
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)c2c(nccc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1cccn2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N2O3/c23-20(16-5-3-7-17-15(16)6-4-11-21-17)22-12-10-14-13-24-18-8-1-2-9-19(18)25-14/h1-9,11,14H,10,12-13H2,(H,22,23)
• InChIKey: ITFZQRGXLORUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.403156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6384275
• LogD (pH = 7.4): 2.6397798
• Log P: 2.639797
• 摩尔折射率: 93.5364 cm^3
• 极化性: 37.36763 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.89
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4