(isoquinolin-5-ylmethyl)(methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 534204
• 分子式: C21H17F3N4O
• 平均质量: 398.3810896
• 单一同位素质量: 398.13544584
• SMILES: n1c(noc1CN(Cc1c2c(cncc2)ccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N4O/c1-28(12-16-4-2-3-15-11-25-10-9-18(15)16)13-19-26-20(27-29-19)14-5-7-17(8-6-14)21(22,23)24/h2-11H,12-13H2,1H3
• InChIKey: GGNWLTFNKZEOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: (5-isoquinolinylmethyl)methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6827912
• LogD (pH = 7.4): 4.3361373
• Log P: 4.6186104
• 摩尔折射率: 114.8345 cm^3
• 极化性: 39.885975 Å^3
• 极化表面积: 55.05 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: 3.76
• LOG S: -4.07
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5