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

• ChemBase编号: 627646
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1c(C)cccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-23-9-11-24(12-10-23)15-18-13-19(21-26-18)20(25)22(3)14-17-8-6-5-7-16(17)2/h5-8,13H,4,9-12,14-15H2,1-3H3
• InChIKey: UTIGSUJXOIIXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(2-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-[(2-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-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): 0.046979804
• LogD (pH = 7.4): 1.7780058
• Log P: 2.324854
• 摩尔折射率: 104.8725 cm^3
• 极化性: 39.40398 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: -0.23
• LOG S: -2.91
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6