N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyloxolane-2-carboxamide

• ChemBase编号: 568396
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)C1OCCC1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N4O3/c1-17-5-6-19-15-20(16-29(21-7-8-21)25(31)23-4-3-13-32-23)24(26-22(19)14-17)28-11-9-27(10-12-28)18(2)30/h5-6,14-15,21,23H,3-4,7-13,16H2,1-2H3
• InChIKey: FNWGGRKQJSCYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyloxolane-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyloxolane-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyltetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.876299
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9936806
• LogD (pH = 7.4): 2.4861026
• Log P: 2.498325
• 摩尔折射率: 123.8487 cm^3
• 极化性: 48.378952 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.75
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5