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

• ChemBase编号: 477242
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: n1c(oc(c1CN1CC(N(CCC(C)C)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H31N3O2S/c1-15(2)6-8-23-10-9-22(13-17(23)7-11-24)14-18-16(3)25-20(21-18)19-5-4-12-26-19/h4-5,12,15,17,24H,6-11,13-14H2,1-3H3
• InChIKey: GSOQTFCHZNBHNZ-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-(3-methylbutyl)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-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-(1-(3-methylbutyl)-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): -0.25400215
• LogD (pH = 7.4): 1.4248396
• Log P: 2.827148
• 摩尔折射率: 117.2293 cm^3
• 极化性: 42.06138 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -2.68
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7