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

• ChemBase编号: 736530
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1c(oc(c1CN1CC(N(CC1)C1CCCC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H29N3O2S/c1-15-18(21-20(25-15)19-7-4-12-26-19)14-22-9-10-23(16-5-2-3-6-16)17(13-22)8-11-24/h4,7,12,16-17,24H,2-3,5-6,8-11,13-14H2,1H3
• InChIKey: GRLBSTQUFGJOOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55124635
• LogD (pH = 7.4): 1.1034313
• Log P: 2.5709317
• 摩尔折射率: 115.2203 cm^3
• 极化性: 41.33371 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.66
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6