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

• ChemBase编号: 413399
• 分子式: C20H17ClN2O2
• 平均质量: 352.81418
• 单一同位素质量: 352.09785547
• SMILES: c1(C(=O)NC2(CC2)c2ccccc2)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccccc1Cl)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C20H17ClN2O2/c21-17-9-5-4-6-14(17)12-16-13-18(25-23-16)19(24)22-20(10-11-20)15-7-2-1-3-8-15/h1-9,13H,10-12H2,(H,22,24)
• InChIKey: QAWWCGIUFLEHKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.433335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.015669
• LogD (pH = 7.4): 4.015634
• Log P: 4.01567
• 摩尔折射率: 97.1842 cm^3
• 极化性: 36.76614 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: 4.74
• LOG S: -5.9
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5