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

• ChemBase编号: 473886
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(c1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-4-25-13-20-22-18(25)14(2)21-19(26)17-10-16(27-23-17)12-24(3)11-15-8-6-5-7-9-15/h5-10,13-14H,4,11-12H2,1-3H3,(H,21,26)
• InChIKey: ZNNXIIGGBYATMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31260693
• LogD (pH = 7.4): 1.0891987
• Log P: 1.251795
• 摩尔折射率: 105.3857 cm^3
• 极化性: 38.62708 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8