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

• ChemBase编号: 712162
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: n1c(cc(o1)CNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C(C)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1onc(c1)C(C)C
• InChI: InChI=1S/C23H36N4O4/c1-17(2)22-11-21(31-25-22)14-24-13-18-5-6-20(29-4)12-23(18)30-16-19(28)15-27-9-7-26(3)8-10-27/h5-6,11-12,17,19,24,28H,7-10,13-16H2,1-4H3
• InChIKey: CMLHZWHICCJQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-2-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-({[(3-isopropyl-5-isoxazolyl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1723454
• LogD (pH = 7.4): 0.9047372
• Log P: 1.8355932
• 摩尔折射率: 121.9891 cm^3
• 极化性: 47.42647 Å^3
• 极化表面积: 83.23 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: 8
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.49
• 极化表面积: 83.23 Å^2
• 可自由旋转的化学键: 9