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

• ChemBase编号: 407302
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: n1c(noc1CN(Cc1c2c(cncc2)ccc1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H17ClN4O/c1-25(12-16-4-2-3-15-11-22-10-9-18(15)16)13-19-23-20(24-26-19)14-5-7-17(21)8-6-14/h2-11H,12-13H2,1H3
• InChIKey: RHEXPIOEFDUJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[3-(4-chlorophenyl)-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): 2.3686304
• LogD (pH = 7.4): 4.021989
• Log P: 4.304475
• 摩尔折射率: 113.6656 cm^3
• 极化性: 40.8427 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5