1-methyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 355297
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-21-15-6-3-2-5-13(15)14(11-17(21)24)18(25)20-7-4-9-22-10-8-19-16(23)12-22/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,19,23)(H,20,25)
• InChIKey: JXXWLJYIRFRVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.703038
• LogD (pH = 7.4): -0.8633042
• Log P: -0.8291749
• 摩尔折射率: 94.8322 cm^3
• 极化性: 35.950336 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.94
• LOG S: -2.2
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5