2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 841779
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C18H26N4O4/c1-13-3-4-16(25-13)11-22-7-6-21(10-15(22)5-8-23)12-18(24)19-17-9-14(2)26-20-17/h3-4,9,15,23H,5-8,10-12H2,1-2H3,(H,19,20,24)
• InChIKey: UKSQKJAKFRRSRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.057333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2925333
• LogD (pH = 7.4): 0.26060626
• Log P: 0.52204436
• 摩尔折射率: 100.2864 cm^3
• 极化性: 37.070866 Å^3
• 极化表面积: 94.98 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: 7
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 7