8-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 622476
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)c1c2c(c(=O)cc([nH]2)C)ccc1
• Canonical SMILES: Cc1cc(=O)c2c([nH]1)c(ccc2)C(=O)N1CCNC(=O)C1CCO
• InChI: InChI=1S/C17H19N3O4/c1-10-9-14(22)11-3-2-4-12(15(11)19-10)17(24)20-7-6-18-16(23)13(20)5-8-21/h2-4,9,13,21H,5-8H2,1H3,(H,18,23)(H,19,22)
• InChIKey: BUQACNJMQJHMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methyl-1H-quinolin-4-one
• 别名: 8-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]carbonyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.707526
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2450017
• LogD (pH = 7.4): -0.24520227
• Log P: -0.24499908
• 摩尔折射率: 91.4471 cm^3
• 极化性: 32.956257 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3