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

• ChemBase编号: 593858
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)C
• InChI: InChI=1S/C14H24N4O3/c1-3-17-4-6-18(7-5-17)11-12-10-13(15-21-12)14(20)16(2)8-9-19/h10,19H,3-9,11H2,1-2H3
• InChIKey: QJDSNMBWRFBWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8810403
• LogD (pH = 7.4): -1.1500087
• Log P: -0.6031426
• 摩尔折射率: 81.511 cm^3
• 极化性: 30.557335 Å^3
• 极化表面积: 73.05 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: 1
• Log P: -3.1
• LOG S: -0.02
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6