ethyl 2-(N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamido)acetate

• ChemBase编号: 433311
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H25N3O5/c1-4-24-16(22)11-19(3)15(21)9-14-17(23)18-7-8-20(14)10-13-6-5-12(2)25-13/h5-6,14H,4,7-11H2,1-3H3,(H,18,23)
• InChIKey: QYXWLJVEIDPASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamido)acetate
• IUPAC传统名: ethyl 2-(N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamido)acetate
• 别名: ethyl N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetyl)glycinate

理论计算性质

JChem

• Acid pKa: 13.613607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3052704
• LogD (pH = 7.4): -0.578993
• Log P: -0.55431044
• 摩尔折射率: 90.723 cm^3
• 极化性: 35.12635 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.99
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6