2-(2-chloro-4-fluorophenoxymethyl)-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 394860
• 分子式: C18H20ClFN2O3
• 平均质量: 366.8144032
• 单一同位素质量: 366.11464841
• SMILES: c1(C(=O)N(C2CCCCC2)C)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C18H20ClFN2O3/c1-22(13-5-3-2-4-6-13)18(23)15-10-25-17(21-15)11-24-16-8-7-12(20)9-14(16)19/h7-10,13H,2-6,11H2,1H3
• InChIKey: SYIXATCYXQPAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7849653
• LogD (pH = 7.4): 3.7849655
• Log P: 3.7849655
• 摩尔折射率: 91.7054 cm^3
• 极化性: 35.094917 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.21
• LOG S: -4.85
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5