5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 759703
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-3-25(15-18-9-11-22-12-10-18)21(26)20-13-19(27-23-20)16-24(2)14-17-7-5-4-6-8-17/h4-13H,3,14-16H2,1-2H3
• InChIKey: RTUUXQHNAPHOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7980569
• LogD (pH = 7.4): 2.3071766
• Log P: 2.4711137
• 摩尔折射率: 106.2369 cm^3
• 极化性: 40.00841 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8