N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 847917
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C17H23N5O4/c1-11-4-5-13(25-11)9-22-7-6-18-17(24)15(22)8-16(23)21(3)10-14-12(2)19-26-20-14/h4-5,15H,6-10H2,1-3H3,(H,18,24)
• InChIKey: NKHPFGOKAMDDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.299861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.620325
• LogD (pH = 7.4): -1.0254319
• Log P: -1.0088353
• 摩尔折射率: 94.1732 cm^3
• 极化性: 35.3359 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: 0.92
• LOG S: 0.05
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 6