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

• ChemBase编号: 435260
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)C
• InChI: InChI=1S/C15H26N4O2/c1-4-6-17(3)15(20)14-11-13(21-16-14)12-19-9-7-18(5-2)8-10-19/h11H,4-10,12H2,1-3H3
• InChIKey: SYCXOPLWFZLZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3116202
• LogD (pH = 7.4): 0.41941422
• Log P: 0.96628976
• 摩尔折射率: 84.4913 cm^3
• 极化性: 31.743328 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: -1.41
• LOG S: -1.45
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6