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

• ChemBase编号: 366674
• 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)N(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-22(11-15-7-5-4-6-8-15)14-17-9-18(21-26-17)19(25)23(2)12-16-10-20-24(3)13-16/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: NOXGZCWCXFYSIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19621429
• LogD (pH = 7.4): 1.5974913
• Log P: 1.7598381
• 摩尔折射率: 112.5486 cm^3
• 极化性: 37.6443 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 1.01
• LOG S: -1.72
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7