1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 638353
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(oc(c1CN1CC(C(=O)N2CCCC2)NCC1)C)c1sccc1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H24N4O2S/c1-13-14(20-17(24-13)16-5-4-10-25-16)11-21-9-6-19-15(12-21)18(23)22-7-2-3-8-22/h4-5,10,15,19H,2-3,6-9,11-12H2,1H3
• InChIKey: UOSYGHWIFAXJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1695561
• LogD (pH = 7.4): 0.5562948
• Log P: 1.1397038
• 摩尔折射率: 107.671 cm^3
• 极化性: 38.25175 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4