N-[furan-2-yl(phenyl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 525531
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: c1(C(=O)NC(c2occc2)c2ccccc2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C23H20N2O3/c26-23(21-16-19(25-28-21)14-13-17-8-3-1-4-9-17)24-22(20-12-7-15-27-20)18-10-5-2-6-11-18/h1-12,15-16,22H,13-14H2,(H,24,26)
• InChIKey: BXXRNPISOKMBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[furan-2-yl(phenyl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[furan-2-yl(phenyl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-furyl(phenyl)methyl]-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.384913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.311346
• LogD (pH = 7.4): 4.3113074
• Log P: 4.3113475
• 摩尔折射率: 106.5533 cm^3
• 极化性: 40.159237 Å^3
• 极化表面积: 68.27 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: 4.36
• LOG S: -6.58
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 7