N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 758782
• 分子式: C30H37N5O5
• 平均质量: 547.64528
• 单一同位素质量: 547.27946931
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCN(C(=O)C)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H37N5O5/c1-20(36)33-10-12-34(13-11-33)28-23(16-22-8-9-24(40-3)18-27(22)31-28)19-35(14-15-39-2)30(38)25-17-21-6-4-5-7-26(21)32-29(25)37/h8-9,16-18H,4-7,10-15,19H2,1-3H3,(H,32,37)
• InChIKey: GFNRGPSMIVOKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963357
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1551049
• LogD (pH = 7.4): 1.6354934
• Log P: 1.6473099
• 摩尔折射率: 154.2631 cm^3
• 极化性: 59.073692 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.27
• 极化表面积: 108.07 Å^2
• 可自由旋转的化学键: 6