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

• ChemBase编号: 702370
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN(C2CCCCC2)C)O)ccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCOc1nonc1C
• InChI: InChI=1S/C22H34N4O4/c1-17-22(25-30-24-17)28-12-11-23-14-18-7-6-10-21(13-18)29-16-20(27)15-26(2)19-8-4-3-5-9-19/h6-7,10,13,19-20,23,27H,3-5,8-9,11-12,14-16H2,1-2H3
• InChIKey: FQTHJFSKZXDODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-{3-[({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: 14.079612
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9003732
• LogD (pH = 7.4): -1.2653717
• Log P: 2.520226
• 摩尔折射率: 116.5928 cm^3
• 极化性: 45.04772 Å^3
• 极化表面积: 92.88 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: 8
• 质子供体: 2
• Log P: 4.07
• LOG S: -3.12
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 12