6-methoxy-2-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 317564
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12C(C(=O)NCCn3cccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCn1cccc1
• InChI: InChI=1S/C17H19N3O3/c1-23-12-4-5-15-13(10-12)14(11-16(21)19-15)17(22)18-6-9-20-7-2-3-8-20/h2-5,7-8,10,14H,6,9,11H2,1H3,(H,18,22)(H,19,21)
• InChIKey: IFXFWWMWBLBANZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1037066
• LogD (pH = 7.4): 1.1037065
• Log P: 1.1037066
• 摩尔折射率: 87.3524 cm^3
• 极化性: 32.88204 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.18
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5