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

• ChemBase编号: 709435
• 分子式: C20H32N4O5
• 平均质量: 408.49188
• 单一同位素质量: 408.23727014
• SMILES: c1(nonc1C)OCCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCOc2nonc2C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C20H32N4O5/c1-14(2)24(4)12-17(25)13-28-18-7-6-16(10-19(18)26-5)11-21-8-9-27-20-15(3)22-29-23-20/h6-7,10,14,17,21,25H,8-9,11-13H2,1-5H3
• InChIKey: UBPRRRBFDHIMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[({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: 14.079108
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.930213
• LogD (pH = 7.4): -1.9051836
• Log P: 1.3366673
• 摩尔折射率: 111.2092 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: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.15
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 11