6-methoxy-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 465148
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-3-13-25(14-7-10-17-8-5-4-6-9-17)23(27)20-16-24-21-12-11-18(28-2)15-19(21)22(20)26/h4-12,15-16H,3,13-14H2,1-2H3,(H,24,26)/b10-7+
• InChIKey: DAYPCWMOHUDOHE-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methoxy-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1H-quinoline-3-carboxamide
• 别名: 6-methoxy-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.762819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.231359
• LogD (pH = 7.4): 4.0864353
• Log P: 4.2336307
• 摩尔折射率: 113.3756 cm^3
• 极化性: 42.11466 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7