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

• ChemBase编号: 610270
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CC(C)C)CC(C)C
• InChI: InChI=1S/C19H34N4O2/c1-6-21-7-9-22(10-8-21)14-17-11-18(20-25-17)19(24)23(12-15(2)3)13-16(4)5/h11,15-16H,6-10,12-14H2,1-5H3
• InChIKey: HQQZLRJRZDZQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29768673
• LogD (pH = 7.4): 2.028714
• Log P: 2.5755658
• 摩尔折射率: 102.7071 cm^3
• 极化性: 39.098667 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.37
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8