6-methoxy-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 644437
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12C(C(=O)NCCCOc3cnccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N3O4/c1-25-13-5-6-17-15(10-13)16(11-18(23)22-17)19(24)21-8-3-9-26-14-4-2-7-20-12-14/h2,4-7,10,12,16H,3,8-9,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: DFYBVUUDUFBMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[3-(3-pyridinyloxy)propyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.148935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41490456
• LogD (pH = 7.4): 0.48378998
• Log P: 0.48476246
• 摩尔折射率: 96.8686 cm^3
• 极化性: 36.80854 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7