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

• ChemBase编号: 731175
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)CC
• InChI: InChI=1S/C16H28N4O2/c1-4-7-20(6-3)16(21)15-12-14(22-17-15)13-19-10-8-18(5-2)9-11-19/h12H,4-11,13H2,1-3H3
• InChIKey: LXIHIPYPTNAQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-N-propyl-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(4-ethylpiperazin-1-yl)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): -0.95478565
• LogD (pH = 7.4): 0.77624255
• Log P: 1.3230977
• 摩尔折射率: 89.2399 cm^3
• 极化性: 33.580986 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.02
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7