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

• ChemBase编号: 513794
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N(C2CCCCC2)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C18H21FN2O3/c1-21(14-7-3-2-4-8-14)18(22)16-11-24-17(20-16)12-23-15-9-5-6-13(19)10-15/h5-6,9-11,14H,2-4,7-8,12H2,1H3
• InChIKey: JYQMGWUCCJRFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.95

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1809206
• LogD (pH = 7.4): 3.1809208
• Log P: 3.1809208
• 摩尔折射率: 86.9006 cm^3
• 极化性: 33.141636 Å^3
• 极化表面积: 55.57 Å^2