1-(azepan-1-yl)-3-[3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 775095
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1c(onc1CC)CN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: CCc1noc(n1)CN(Cc1cccc(c1)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C22H34N4O3/c1-3-21-23-22(29-24-21)16-25(2)14-18-9-8-10-20(13-18)28-17-19(27)15-26-11-6-4-5-7-12-26/h8-10,13,19,27H,3-7,11-12,14-17H2,1-2H3
• InChIKey: MTSYBWYTDZCMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• 别名: 1-azepan-1-yl-3-(3-{[[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0884596
• LogD (pH = 7.4): 1.2562152
• Log P: 3.1679146
• 摩尔折射率: 115.5955 cm^3
• 极化性: 44.349678 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.38
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 10