N,1-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 349360
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cn(C)c2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C23H26N2O3/c1-16(2)15-28-21-12-8-5-9-17(21)13-25(4)23(27)19-14-24(3)20-11-7-6-10-18(20)22(19)26/h5-12,14,16H,13,15H2,1-4H3
• InChIKey: ZIKRCHOWSYOZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxoquinoline-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.824616
• LogD (pH = 7.4): 3.82462
• Log P: 3.82462
• 摩尔折射率: 111.7634 cm^3
• 极化性: 42.277187 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.13
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6