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

• ChemBase编号: 838142
• 分子式: C27H33ClN4O4S
• 平均质量: 545.09332
• 单一同位素质量: 544.19110424
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCS(=O)(=O)c1ccccc1)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CCS(=O)(=O)c1ccccc1)Cl)C
• InChI: InChI=1S/C27H33ClN4O4S/c1-20(2)29-26(33)19-31-12-10-30(11-13-31)18-22-16-21-8-9-23(28)17-25(21)32(27(22)34)14-15-37(35,36)24-6-4-3-5-7-24/h3-9,16-17,20H,10-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: XWSHDRKRWJJBRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.437149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8738977
• LogD (pH = 7.4): 2.0996928
• Log P: 2.198217
• 摩尔折射率: 146.6755 cm^3
• 极化性: 57.39406 Å^3
• 极化表面积: 90.03 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: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.13
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 8