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

• ChemBase编号: 320592
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C29H26N4O3/c1-32(19-21-18-30-33(20-21)24-14-9-15-25(16-24)35-2)29(34)27-17-26(31-36-27)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-18,20,28H,19H2,1-2H3
• InChIKey: FGAISCISZCTGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.850874
• LogD (pH = 7.4): 4.850905
• Log P: 4.8509054
• 摩尔折射率: 139.6697 cm^3
• 极化性: 52.966396 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 4.87
• LOG S: -6.84
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7