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

• ChemBase编号: 491684
• 分子式: C29H42N4O5
• 平均质量: 526.66758
• 单一同位素质量: 526.31552046
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)C(CC)CC)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCN(CC1)C(=O)C)OC)CC1CCCO1)CC
• InChI: InChI=1S/C29H42N4O5/c1-6-21(7-2)29(35)33(19-23-9-8-16-38-23)18-22-17-24-25(36-4)10-11-26(37-5)27(24)30-28(22)32-14-12-31(13-15-32)20(3)34/h10-11,17,21,23H,6-9,12-16,18-19H2,1-5H3
• InChIKey: RJNTUWUMDHHOOF-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}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-2-ethyl-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2890942
• LogD (pH = 7.4): 3.3113217
• Log P: 3.3116128
• 摩尔折射率: 147.4411 cm^3
• 极化性: 57.91452 Å^3
• 极化表面积: 84.44 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.6
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6