N-(diphenylmethyl)-5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 369938
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N2O4/c1-29-22-14-8-9-15-23(22)30-17-20-16-21(27-31-20)25(28)26-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16,24H,17H2,1H3,(H,26,28)
• InChIKey: KAVTYEGQKKGINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.25378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6358027
• LogD (pH = 7.4): 4.6357975
• Log P: 4.6358027
• 摩尔折射率: 117.415 cm^3
• 极化性: 44.802544 Å^3
• 极化表面积: 73.59 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: 4.39
• LOG S: -6.13
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7