3-[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 852883
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CC(C)C)CN(CCC(=O)N1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-15(2)12-19-21-18(22-26-19)14-23(3)10-9-20(25)24-11-8-16-6-4-5-7-17(16)13-24/h4-7,15H,8-14H2,1-3H3
• InChIKey: CYAWZWRACQSHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]propan-1-one
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2664447
• LogD (pH = 7.4): 2.9136102
• Log P: 2.933092
• 摩尔折射率: 103.2665 cm^3
• 极化性: 39.05049 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.89
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7