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

• ChemBase编号: 603398
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CN(CC(=O)N1c2c(cc(cc2)C)CCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C21H23N5O2/c1-15-7-8-18-16(11-15)6-4-10-26(18)20(27)14-25(2)13-19-23-21(24-28-19)17-5-3-9-22-12-17/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3
• InChIKey: OLXHUMGUOAYIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.544329
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4965847
• LogD (pH = 7.4): 2.8145823
• Log P: 2.8205254
• 摩尔折射率: 118.2276 cm^3
• 极化性: 41.06085 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5