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

• ChemBase编号: 400817
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCOc1nonc1C
• InChI: InChI=1S/C19H28N4O5/c1-15-19(22-28-21-15)26-8-5-20-12-16-3-2-4-18(11-16)27-14-17(24)13-23-6-9-25-10-7-23/h2-4,11,17,20,24H,5-10,12-14H2,1H3
• InChIKey: COIAABKVKCAADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6342955
• LogD (pH = 7.4): -1.0149485
• Log P: 0.5024551
• 摩尔折射率: 104.6531 cm^3
• 极化性: 40.259106 Å^3
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.43
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 11