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

• ChemBase编号: 380759
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(onc1CNCC(=O)N1c2c(cc(cc2)C)CCC1)C1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-8-9-17-16(11-14)7-4-10-24(17)19(25)13-21-12-18-22-20(26-23-18)15-5-2-3-6-15/h8-9,11,15,21H,2-7,10,12-13H2,1H3
• InChIKey: BIHGPGMKTHWWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-cyclopentyl-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-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: N-[(5-cyclopentyl-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): 2.9865725
• LogD (pH = 7.4): 3.3513193
• Log P: 3.3586726
• 摩尔折射率: 100.9043 cm^3
• 极化性: 38.238804 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.37
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5