5-(2-chloro-4-fluorophenoxymethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 684224
• 分子式: C16H16ClFN2O3
• 平均质量: 338.7612432
• 单一同位素质量: 338.08334828
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C16H16ClFN2O3/c17-13-7-10(18)5-6-15(13)22-9-12-8-14(20-23-12)16(21)19-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,19,21)
• InChIKey: CVVMIGQOTNVYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-cyclopentyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3862092
• LogD (pH = 7.4): 3.3862045
• Log P: 3.3862092
• 摩尔折射率: 83.4908 cm^3
• 极化性: 31.45392 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.64
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5