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

• ChemBase编号: 487656
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCOc1nonc1C
• InChI: InChI=1S/C23H36N4O5/c1-18-23(26-32-25-18)30-13-10-24-15-19-8-9-21(29-2)22(14-19)31-17-20(28)16-27-11-6-4-3-5-7-12-27/h8-9,14,20,24,28H,3-7,10-13,15-17H2,1-2H3
• InChIKey: MUSMVCWJJBOZPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.9934406
• LogD (pH = 7.4): -1.0451114
• Log P: 2.3027878
• 摩尔折射率: 123.3858 cm^3
• 极化性: 47.582035 Å^3
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 4.1
• LOG S: -2.96
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 11