({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 399254
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O/c1-26(13-17-7-4-6-16-12-23-10-9-18(16)17)14-21-24-20(25-27-21)11-15-5-2-3-8-19(15)22/h2-10,12H,11,13-14H2,1H3
• InChIKey: VNMIUPVMIIADHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8279793
• LogD (pH = 7.4): 4.1595683
• Log P: 4.2672524
• 摩尔折射率: 107.6008 cm^3
• 极化性: 41.905567 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: 3.32
• LOG S: -3.21
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6