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

• ChemBase编号: 437881
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: n1c(oc(c1CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C23H29N3O3S/c1-17-21(24-23(29-17)22-7-4-12-30-22)16-25-9-10-26(19(15-25)8-11-27)14-18-5-3-6-20(13-18)28-2/h3-7,12-13,19,27H,8-11,14-16H2,1-2H3
• InChIKey: AMRRSPNTQQKCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3-methoxybenzyl)-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69069535
• LogD (pH = 7.4): 2.367124
• Log P: 2.7830317
• 摩尔折射率: 129.8829 cm^3
• 极化性: 46.804848 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.76
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7