6-methoxy-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 418398
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12C(C(=O)NCCNc3cnccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H20N4O3/c1-25-13-4-5-16-14(9-13)15(10-17(23)22-16)18(24)21-8-7-20-12-3-2-6-19-11-12/h2-6,9,11,15,20H,7-8,10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LQMVLMLWEOPWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[2-(3-pyridinylamino)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1661415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22123678
• LogD (pH = 7.4): 0.049869675
• Log P: 0.055252124
• 摩尔折射率: 95.7338 cm^3
• 极化性: 35.423744 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.21
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6