2-(4-{[7-chloro-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-3-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 430618
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CC#C)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: C#CCn1c(=O)c(CN2CCN(CC2)CC(=O)NC(C)C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H27ClN4O2/c1-4-7-27-20-13-19(23)6-5-17(20)12-18(22(27)29)14-25-8-10-26(11-9-25)15-21(28)24-16(2)3/h1,5-6,12-13,16H,7-11,14-15H2,2-3H3,(H,24,28)
• InChIKey: OAMVKGMEOQLLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[7-chloro-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-3-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{[7-chloro-2-oxo-1-(prop-2-yn-1-yl)quinolin-3-yl]methyl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-(4-{[7-chloro-2-oxo-1-(2-propyn-1-yl)-1,2-dihydro-3-quinolinyl]methyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.435964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15560238
• LogD (pH = 7.4): 1.383145
• Log P: 1.6320813
• 摩尔折射率: 116.6597 cm^3
• 极化性: 44.39387 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.52
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6