N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)-2-phenylacetamide

• ChemBase编号: 346590
• 分子式: C33H42N4O4
• 平均质量: 558.71098
• 单一同位素质量: 558.32060584
• SMILES: c1(c(CN(C(=O)C(c2ccccc2)C2CCCC2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)C(c1ccccc1)C1CCCC1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C33H42N4O4/c1-24(38)35-15-17-36(18-16-35)32-28(21-27-13-14-29(41-3)22-30(27)34-32)23-37(19-20-40-2)33(39)31(26-11-7-8-12-26)25-9-5-4-6-10-25/h4-6,9-10,13-14,21-22,26,31H,7-8,11-12,15-20,23H2,1-3H3
• InChIKey: WSLHRKHKADDLSO-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}-2-cyclopentyl-N-(2-methoxyethyl)-2-phenylacetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)-2-phenylacetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9131317
• LogD (pH = 7.4): 4.393672
• Log P: 4.4053855
• 摩尔折射率: 161.2091 cm^3
• 极化性: 63.14228 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -7.31
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8