2-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 606061
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1CNCC(=O)N1c2c(cc(cc2)C)CCC1)c1occc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-13-6-7-15-14(10-13)4-2-8-23(15)18(24)12-20-11-17-21-19(26-22-17)16-5-3-9-25-16/h3,5-7,9-10,20H,2,4,8,11-12H2,1H3
• InChIKey: DSCVQQCVPULGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 17.622927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1142135
• LogD (pH = 7.4): 2.6864994
• Log P: 2.701933
• 摩尔折射率: 107.3549 cm^3
• 极化性: 37.010757 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5