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

• ChemBase编号: 634238
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nnc(o1)CC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H26N4O3/c1-3-16-18-19-17(24-16)12-20-7-8-21(14(10-20)6-9-22)11-15-5-4-13(2)23-15/h4-5,14,22H,3,6-12H2,1-2H3
• InChIKey: CKMQECOLDJZDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7663463
• LogD (pH = 7.4): -0.21012264
• Log P: 0.053874798
• 摩尔折射率: 92.9521 cm^3
• 极化性: 34.969036 Å^3
• 极化表面积: 78.77 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.13
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 7