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

• ChemBase编号: 747650
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-22-9-11-23(12-10-22)15-17-13-18(20-25-17)19(24)21(2)14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: NTHHJVKQYBLKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-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): -0.46644163
• LogD (pH = 7.4): 1.2645844
• Log P: 1.8114325
• 摩尔折射率: 99.8313 cm^3
• 极化性: 37.639977 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.42
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6