({5-[4-(azepan-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

• ChemBase编号: 751040
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1c1ccc(CN2CCCCCC2)cc1)CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)c1ccc(cc1)CN1CCCCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-21(2)14-17-19-18(23-20-17)16-9-7-15(8-10-16)13-22-11-5-3-4-6-12-22/h7-10H,3-6,11-14H2,1-2H3
• InChIKey: CFGKXXPSHFZKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.121459
• LogD (pH = 7.4): 1.1216781
• Log P: 3.3948755
• 摩尔折射率: 105.1148 cm^3
• 极化性: 36.460533 Å^3
• 极化表面积: 45.4 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: 3.05
• LOG S: -3.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5