N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 449458
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CCC(N(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)Cc1ccco1)CO
• InChI: InChI=1S/C21H24N2O4/c1-4-15(13-24)23(11-16-6-5-9-27-16)21(26)18-12-22(3)19-8-7-14(2)10-17(19)20(18)25/h5-10,12,15,24H,4,11,13H2,1-3H3
• InChIKey: MFWMKSTXBGVVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5606396
• LogD (pH = 7.4): 2.5606513
• Log P: 2.5606515
• 摩尔折射率: 104.2232 cm^3
• 极化性: 39.019665 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 6