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

• ChemBase编号: 770784
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-28(15-17-8-4-2-5-9-17)16-20-12-21(27-30-20)23(29)24-13-19-14-25-26-22(19)18-10-6-3-7-11-18/h2-12,14H,13,15-16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: ICYNRNNMSVZFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.076553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8810312
• LogD (pH = 7.4): 3.2829223
• Log P: 3.4455616
• 摩尔折射率: 117.2001 cm^3
• 极化性: 44.986603 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 3.11
• LOG S: -4.14
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8