6-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 553104
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c12C(C(=O)NCCc3oc(cc3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H20N2O4/c1-11-3-4-12(24-11)7-8-19-18(22)15-10-17(21)20-16-6-5-13(23-2)9-14(15)16/h3-6,9,15H,7-8,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: GZWYFMIGQGSVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-[2-(5-methyl-2-furyl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.143531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0426663
• LogD (pH = 7.4): 1.0426663
• Log P: 1.0426663
• 摩尔折射率: 90.6265 cm^3
• 极化性: 33.82045 Å^3
• 极化表面积: 80.57 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.84
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 5