2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 629755
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)CCO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H31N3O3/c1-14-11-20(26-5)15(2)10-18(14)21-22-19(16(3)27-21)13-24-8-7-23(4)17(12-24)6-9-25/h10-11,17,25H,6-9,12-13H2,1-5H3
• InChIKey: PZXNKOZCZCDCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10004968
• LogD (pH = 7.4): 1.6563615
• Log P: 2.3082533
• 摩尔折射率: 118.4628 cm^3
• 极化性: 42.06525 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.71
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6