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

• ChemBase编号: 694479
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1onc(n1)Cc1ccccc1Cl)CC1CCCO1
• InChI: InChI=1S/C18H24ClN3O2/c1-2-9-22(12-15-7-5-10-23-15)13-18-20-17(21-24-18)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,2,5,7,9-13H2,1H3
• InChIKey: JFAYPLNKUJJVNL-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)(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(oxolan-2-ylmethyl)propylamine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3969064
• LogD (pH = 7.4): 3.7804384
• Log P: 3.9340198
• 摩尔折射率: 96.2222 cm^3
• 极化性: 36.734005 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.79
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6