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

• ChemBase编号: 517582
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-6-7-17(27-15)14-24-12-10-22-20(26)18(24)13-19(25)23(2)11-8-16-5-3-4-9-21-16/h3-7,9,18H,8,10-14H2,1-2H3,(H,22,26)
• InChIKey: DTVOZXUMDPLGMX-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-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.624235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48085192
• LogD (pH = 7.4): 0.26658297
• Log P: 0.29028952
• 摩尔折射率: 101.7536 cm^3
• 极化性: 39.295654 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.74
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7