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

• ChemBase编号: 636066
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: n1c(oc(c1CN1CC(N(Cc2oc(cc2)C)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H27N3O3S/c1-15-5-6-18(26-15)13-24-9-8-23(12-17(24)7-10-25)14-19-16(2)27-21(22-19)20-4-3-11-28-20/h3-6,11,17,25H,7-10,12-14H2,1-2H3
• InChIKey: FKHUTDAGDSTDAC-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-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-(1-[(5-methyl-2-furyl)methyl]-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2129454
• LogD (pH = 7.4): 1.8487136
• Log P: 2.200511
• 摩尔折射率: 120.9603 cm^3
• 极化性: 42.926098 Å^3
• 极化表面积: 65.88 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.96
• 极化表面积: 65.88 Å^2
• 可自由旋转的化学键: 7