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

• ChemBase编号: 535142
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)NC1CCCCCC1
• InChI: InChI=1S/C18H21FN2O3/c19-13-7-9-15(10-8-13)23-12-17-21-16(11-24-17)18(22)20-14-5-3-1-2-4-6-14/h7-11,14H,1-6,12H2,(H,20,22)
• InChIKey: ILXRSCVCPWKIFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4018133
• LogD (pH = 7.4): 3.401809
• Log P: 3.4018133
• 摩尔折射率: 86.6049 cm^3
• 极化性: 33.141582 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: 4.19
• LOG S: -4.77
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5