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

• ChemBase编号: 786181
• 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(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C21H30N4O2/c1-4-17-6-8-18(9-7-17)15-23(3)21(26)20-14-19(27-22-20)16-25-12-10-24(5-2)11-13-25/h6-9,14H,4-5,10-13,15-16H2,1-3H3
• InChIKey: OUIOJJNFFJVRCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49154842
• LogD (pH = 7.4): 2.2225745
• Log P: 2.7694225
• 摩尔折射率: 109.4735 cm^3
• 极化性: 41.24412 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