2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 346586
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1c(oc(n1)CN(C(=O)CC1N(Cc2cocc2)CCNC1=O)C)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)c1ccccc1)C)Cc1cocc1
• InChI: InChI=1S/C21H23N5O4/c1-25(13-18-23-24-21(30-18)16-5-3-2-4-6-16)19(27)11-17-20(28)22-8-9-26(17)12-15-7-10-29-14-15/h2-7,10,14,17H,8-9,11-13H2,1H3,(H,22,28)
• InChIKey: KDCQVVNAADVYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.400643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33771914
• LogD (pH = 7.4): 0.13810582
• Log P: 0.1492913
• 摩尔折射率: 120.0603 cm^3
• 极化性: 41.99821 Å^3
• 极化表面积: 104.71 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: 0.58
• LOG S: -0.35
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 7