[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine

• ChemBase编号: 366902
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(oc(n1)CNC(CN1Cc2c(CC1)cccc2)C)c1ccccc1
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16(14-25-12-11-17-7-5-6-10-19(17)15-25)22-13-20-23-24-21(26-20)18-8-3-2-4-9-18/h2-10,16,22H,11-15H2,1H3
• InChIKey: VHNICXPVDOQCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC传统名: [1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39042723
• LogD (pH = 7.4): 2.1518722
• Log P: 2.8105524
• 摩尔折射率: 115.0203 cm^3
• 极化性: 40.4678 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 2.46
• LOG S: -2.83
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6