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

• ChemBase编号: 376660
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1cn(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-14-16(12-24(3)21-14)10-20-19(25)18-9-17(26-22-18)13-23(2)11-15-7-5-4-6-8-15/h4-9,12H,10-11,13H2,1-3H3,(H,20,25)
• InChIKey: TUFIYNLYVFHTCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.094419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.102407366
• LogD (pH = 7.4): 1.5048856
• Log P: 1.6675322
• 摩尔折射率: 112.2434 cm^3
• 极化性: 37.565353 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.59
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7