N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 820693
• 分子式: C31H38N4O6
• 平均质量: 562.65662
• 单一同位素质量: 562.27913496
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCN(CC1)C(=O)C)OC)CC1CCCO1
• InChI: InChI=1S/C31H38N4O6/c1-21(36)33-12-14-34(15-13-33)30-23(18-26-27(39-3)10-11-28(40-4)29(26)32-30)19-35(20-25-9-6-16-41-25)31(37)22-7-5-8-24(17-22)38-2/h5,7-8,10-11,17-18,25H,6,9,12-16,19-20H2,1-4H3
• InChIKey: RXQZRXINTCQHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.8529422
• LogD (pH = 7.4): 2.8751655
• Log P: 2.8754566
• 摩尔折射率: 156.1714 cm^3
• 极化性: 60.60571 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.25
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 6