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

• ChemBase编号: 510042
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: C1(=NOC(C1)C(=O)NCc1c(ccc(c1)OC)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1)OC
• InChI: InChI=1S/C26H26N2O4/c1-30-21-13-14-23(31-2)20(15-21)17-27-26(29)24-16-22(28-32-24)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24-25H,16-17H2,1-2H3,(H,27,29)
• InChIKey: FHJJKSQCMLEQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4566817
• LogD (pH = 7.4): 4.4589663
• Log P: 4.458996
• 摩尔折射率: 122.1183 cm^3
• 极化性: 47.491863 Å^3
• 极化表面积: 69.15 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: 1
• Log P: 5.0
• LOG S: -5.02
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 6