2-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 417174
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-11-6-12(2)17-13(7-11)8-14(18(25)22-17)10-23-5-4-21-19(26)15(23)9-16(24)20-3/h6-8,15H,4-5,9-10H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)
• InChIKey: QEVFDNVJBYPQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.599105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3350204
• LogD (pH = 7.4): 0.48234
• Log P: 0.51438856
• 摩尔折射率: 101.3029 cm^3
• 极化性: 37.643257 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4