6-methoxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 822860
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H20N2O4/c1-12-14-5-3-4-6-18(14)27-19(12)11-22-21(25)16-10-20(24)23-17-8-7-13(26-2)9-15(16)17/h3-9,16H,10-11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: YAHKZBIXGONBRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3154445
• LogD (pH = 7.4): 2.3154442
• Log P: 2.3154445
• 摩尔折射率: 101.9803 cm^3
• 极化性: 39.454685 Å^3
• 极化表面积: 80.57 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: 2
• Log P: 2.39
• LOG S: -3.9
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 4