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

• ChemBase编号: 569610
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H26N4O2S/c1-4-21-6-8-22(9-7-21)12-15-11-16(19-24-15)18(23)20(3)13-17-14(2)5-10-25-17/h5,10-11H,4,6-9,12-13H2,1-3H3
• InChIKey: CKHGHJYOABZFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(3-methyl-2-thienyl)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): -0.040134493
• LogD (pH = 7.4): 1.6908906
• Log P: 2.2377353
• 摩尔折射率: 101.7624 cm^3
• 极化性: 38.073917 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.68
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6