2-(1-methyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 434176
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-18-23(17-27-13-12-26(2)20(16-27)11-14-28)25-24(29-18)19-7-6-10-22(15-19)30-21-8-4-3-5-9-21/h3-10,15,20,28H,11-14,16-17H2,1-2H3
• InChIKey: AZIKMJIKWWAHES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53692853
• LogD (pH = 7.4): 2.2924268
• Log P: 2.939369
• 摩尔折射率: 128.158 cm^3
• 极化性: 46.357864 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.94
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7