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

• ChemBase编号: 612697
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H22N4O4/c1-12-3-4-14(25-12)11-21-7-6-18-17(23)15(21)9-16(22)20(2)10-13-5-8-24-19-13/h3-5,8,15H,6-7,9-11H2,1-2H3,(H,18,23)
• InChIKey: HXFZSVWUVXZDMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0123364
• LogD (pH = 7.4): -0.38298222
• Log P: -0.36450538
• 摩尔折射率: 90.6531 cm^3
• 极化性: 34.406857 Å^3
• 极化表面积: 91.82 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.14
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 6