N-[(2-chlorophenyl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 339410
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)NCc1ccccc1Cl
• InChI: InChI=1S/C19H17ClN2O2/c1-13(14-7-3-2-4-8-14)17-11-18(24-22-17)19(23)21-12-15-9-5-6-10-16(15)20/h2-11,13H,12H2,1H3,(H,21,23)
• InChIKey: ZRFQUZRNTOSJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.35751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.169322
• LogD (pH = 7.4): 4.1692805
• Log P: 4.169323
• 摩尔折射率: 94.6579 cm^3
• 极化性: 35.652767 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.88
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5