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

• ChemBase编号: 440434
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CCC(Cc3nc(no3)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-20-18(26-22-12)10-13-6-8-23(9-7-13)19(25)15-11-17(24)21-16-5-3-2-4-14(15)16/h2-5,11,13H,6-10H2,1H3,(H,21,24)
• InChIKey: CCLGYAHBQDGXRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9313338
• LogD (pH = 7.4): 1.9313344
• Log P: 1.9313349
• 摩尔折射率: 98.9465 cm^3
• 极化性: 35.94122 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3