2-(1,2-benzoxazol-3-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 372910
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)Cc1noc2c1cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H20N4O2/c1-14-6-5-7-16(10-14)13-25-20(11-15(2)23-25)22-21(26)12-18-17-8-3-4-9-19(17)27-24-18/h3-11H,12-13H2,1-2H3,(H,22,26)
• InChIKey: XAZKUROCMXRSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.350936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7004044
• LogD (pH = 7.4): 3.7009776
• Log P: 3.7009854
• 摩尔折射率: 115.4426 cm^3
• 极化性: 39.99613 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.49
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5