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

• ChemBase编号: 510882
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2cocc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)Cc1cocc1
• InChI: InChI=1S/C16H21N5O4/c1-11-13(19-25-18-11)9-20(2)15(22)7-14-16(23)17-4-5-21(14)8-12-3-6-24-10-12/h3,6,10,14H,4-5,7-9H2,1-2H3,(H,17,23)
• InChIKey: MOOQPKCMTAFUAK-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.193391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6195695
• LogD (pH = 7.4): -1.1397471
• Log P: -1.1283978
• 摩尔折射率: 89.146 cm^3
• 极化性: 33.581783 Å^3
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: 0.89
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 6