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

• ChemBase编号: 736892
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1c(C)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)Cc1ccccc1C
• InChI: InChI=1S/C21H30N4O2/c1-4-23-10-12-24(13-11-23)16-19-14-20(22-27-19)21(26)25(5-2)15-18-9-7-6-8-17(18)3/h6-9,14H,4-5,10-13,15-16H2,1-3H3
• InChIKey: DZSBNCXXTVOJGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40381446
• LogD (pH = 7.4): 2.1348343
• Log P: 2.6816618
• 摩尔折射率: 109.6211 cm^3
• 极化性: 41.245216 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: 0.3
• LOG S: -3.47
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7