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

• ChemBase编号: 842698
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N(C2CC2)CCC)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)C1CC1
• InChI: InChI=1S/C17H28N4O2/c1-3-7-21(14-5-6-14)17(22)16-12-15(23-18-16)13-20-10-8-19(4-2)9-11-20/h12,14H,3-11,13H2,1-2H3
• InChIKey: MSIOJPVLXZGTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.04
• LOG S: -1.96
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 91.7025 cm^3
• 极化性: 34.695835 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84599936
• LogD (pH = 7.4): 0.88502187
• Log P: 1.4318542