5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 827230
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-21-7-9-22(10-8-21)13-16-11-17(19-25-16)18(23)20(3)12-15-6-5-14(2)24-15/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: OELMMPQEURNKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2066227
• LogD (pH = 7.4): 0.5244008
• Log P: 1.0712404
• 摩尔折射率: 97.3719 cm^3
• 极化性: 36.298862 Å^3
• 极化表面积: 65.96 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: 0
• Log P: -1.07
• LOG S: -2.12
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 6