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

• ChemBase编号: 474097
• 分子式: C20H16ClFN2O3
• 平均质量: 386.8040432
• 单一同位素质量: 386.08334828
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C20H16ClFN2O3/c21-16-10-14(22)6-7-18(16)26-12-15-11-17(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: JPSDIQMGVGPMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.145313
• LogD (pH = 7.4): 4.1452246
• Log P: 4.1453137
• 摩尔折射率: 98.791 cm^3
• 极化性: 37.28769 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: 4.46
• LOG S: -6.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6