3-(diphenylmethyl)-N-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 362610
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: C1(=NOC(C1)C(=O)NCc1cc(OC)ccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O3/c1-29-21-14-8-9-18(15-21)17-26-25(28)23-16-22(27-30-23)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,23-24H,16-17H2,1H3,(H,26,28)
• InChIKey: GQTCSAPIFXXBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.989207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6135473
• LogD (pH = 7.4): 4.6166277
• Log P: 4.6166673
• 摩尔折射率: 115.6551 cm^3
• 极化性: 44.982025 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.04
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6