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

• ChemBase编号: 417556
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C17H25N5O2S/c1-4-21-5-7-22(8-6-21)10-14-9-15(19-24-14)17(23)20(3)11-16-18-13(2)12-25-16/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: HFDCAJPCZLVVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6032457
• LogD (pH = 7.4): 0.12792179
• Log P: 0.6747619
• 摩尔折射率: 98.9582 cm^3
• 极化性: 37.225597 Å^3
• 极化表面积: 65.71 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: 0
• Log P: -0.98
• LOG S: -2.32
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6