N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 747634
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N2O5/c1-25-16-10-18-17(26-6-7-27-18)8-12(16)11-21-20(24)14-9-19(23)22-15-5-3-2-4-13(14)15/h2-5,8-10H,6-7,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KJXJZHMIWLJGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.351801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5848972
• LogD (pH = 7.4): 1.5848969
• Log P: 1.5848974
• 摩尔折射率: 100.0305 cm^3
• 极化性: 37.481087 Å^3
• 极化表面积: 85.89 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: 2
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 4