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

• ChemBase编号: 338735
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-4-14-26(15-8-11-19-9-6-5-7-10-19)24(28)21-17-25(3)22-13-12-18(2)16-20(22)23(21)27/h5-13,16-17H,4,14-15H2,1-3H3/b11-8+
• InChIKey: GXWPQVZIOKTUNJ-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7406435
• LogD (pH = 7.4): 4.7406554
• Log P: 4.7406554
• 摩尔折射率: 116.1884 cm^3
• 极化性: 43.219826 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6