4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 347714
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-12-19-16(21-26-12)11-22-6-8-23(9-7-22)18(25)14-10-17(24)20-15-5-3-2-4-13(14)15/h2-5,10H,6-9,11H2,1H3,(H,20,24)
• InChIKey: GRPYRKYXCXGZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1H-quinolin-2-one
• 别名: 4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0078049
• LogD (pH = 7.4): 1.0330148
• Log P: 1.0333463
• 摩尔折射率: 98.1242 cm^3
• 极化性: 35.71244 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.33
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3