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

• ChemBase编号: 584960
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CN(Cc2nnc(o2)CC)C(C)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CCc1nnc(o1)CN(C(C)C)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C20H28N4O2/c1-5-18-21-22-19(26-18)12-23(14(2)3)13-20(25)24-10-6-7-16-11-15(4)8-9-17(16)24/h8-9,11,14H,5-7,10,12-13H2,1-4H3
• InChIKey: YITBUMIALZIAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.528778
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9773904
• LogD (pH = 7.4): 2.3333707
• Log P: 2.3404622
• 摩尔折射率: 103.5179 cm^3
• 极化性: 38.96412 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6