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

• ChemBase编号: 565992
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCc1nc(sc1)N
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H22N6O2S/c1-2-20-3-5-21(6-4-20)9-12-7-13(19-23-12)14(22)17-8-11-10-24-15(16)18-11/h7,10H,2-6,8-9H2,1H3,(H2,16,18)(H,17,22)
• InChIKey: BOMVTVNOXQWIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.028288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.125905
• LogD (pH = 7.4): -0.36410603
• Log P: 0.18334517
• 摩尔折射率: 93.7945 cm^3
• 极化性: 34.793346 Å^3
• 极化表面积: 100.52 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: 2
• Log P: -1.79
• LOG S: -1.54
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6