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

• ChemBase编号: 554490
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)c1noc(c1)CN1CCN(CC1)CC)(C)C
• InChI: InChI=1S/C17H30N4O3/c1-5-20-6-8-21(9-7-20)11-14-10-15(19-24-14)16(22)18-12-17(2,3)13-23-4/h10H,5-9,11-13H2,1-4H3,(H,18,22)
• InChIKey: OLGTYFUDSHMTTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4302174
• LogD (pH = 7.4): 0.30087012
• Log P: 0.8479427
• 摩尔折射率: 94.9902 cm^3
• 极化性: 36.129913 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8