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

• ChemBase编号: 520075
• 分子式: C20H30N4O5
• 平均质量: 406.476
• 单一同位素质量: 406.22162008
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCOc1nonc1C
• InChI: InChI=1S/C20H30N4O5/c1-15-20(23-29-22-15)27-10-7-21-12-16-5-6-18(26-2)19(11-16)28-14-17(25)13-24-8-3-4-9-24/h5-6,11,17,21,25H,3-4,7-10,12-14H2,1-2H3
• InChIKey: ZSECQVXARVZEGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078951
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.0957813
• LogD (pH = 7.4): -1.8608655
• Log P: 0.96908176
• 摩尔折射率: 109.5828 cm^3
• 极化性: 42.077545 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: 2.42
• LOG S: -2.15
• 极化表面积: 102.11 Å^2
• 可自由旋转的化学键: 11