5-(3,4-difluorophenoxymethyl)-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 669674
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C20H16F2N2O3/c21-16-7-6-14(10-17(16)22)26-12-15-11-18(24-27-15)19(25)23-20(8-9-20)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,25)
• InChIKey: LGBDDJAKRDKZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(1-phenylcyclopropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.035434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.68397
• LogD (pH = 7.4): 3.683882
• Log P: 3.6839712
• 摩尔折射率: 94.2026 cm^3
• 极化性: 35.08373 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.88
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6