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

• ChemBase编号: 865311
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(oc(c1CN1CC(N(CC(C)C)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C19H29N3O2S/c1-14(2)11-22-8-7-21(12-16(22)6-9-23)13-17-15(3)24-19(20-17)18-5-4-10-25-18/h4-5,10,14,16,23H,6-9,11-13H2,1-3H3
• InChIKey: HOCLZZRWNJEKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5923094
• LogD (pH = 7.4): 1.1008368
• Log P: 2.460533
• 摩尔折射率: 112.5513 cm^3
• 极化性: 40.220154 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.25
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6