5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 708444
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H20ClFN2O4/c19-14-8-12(20)4-5-16(14)25-10-13-9-15(22-26-13)17(23)21-11-18(24)6-2-1-3-7-18/h4-5,8-9,24H,1-3,6-7,10-11H2,(H,21,23)
• InChIKey: YUKUUVNAPIBNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.778664 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.143955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0644445
• LogD (pH = 7.4): 3.0644379
• Log P: 3.0644448
• 摩尔折射率: 94.2737 cm^3

Provided by Chembridge

• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.77