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

• ChemBase编号: 418810
• 分子式: C20H32N4O5
• 平均质量: 408.49188
• 单一同位素质量: 408.23727014
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCOc2nonc2C)ccc1OC)O)CC
• InChI: InChI=1S/C20H32N4O5/c1-5-24(6-2)13-17(25)14-28-19-11-16(7-8-18(19)26-4)12-21-9-10-27-20-15(3)22-29-23-20/h7-8,11,17,21,25H,5-6,9-10,12-14H2,1-4H3
• InChIKey: WMMXDUSVPOOCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-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-(diethylamino)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-(diethylamino)-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: 14.0790825
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.9872518
• LogD (pH = 7.4): -1.9574172
• Log P: 1.2769002
• 摩尔折射率: 111.539 cm^3
• 极化性: 42.795773 Å^3
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 2.84
• LOG S: -1.92
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 10