5-(2,6-difluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 355899
• 分子式: C23H29F2N3O4
• 平均质量: 449.4908664
• 单一同位素质量: 449.21261286
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H29F2N3O4/c24-18-6-5-7-19(25)21(18)31-15-17-14-20(27-32-17)22(29)26-16-23(8-3-1-2-4-9-23)28-10-12-30-13-11-28/h5-7,14H,1-4,8-13,15-16H2,(H,26,29)
• InChIKey: HQWRXIRKPNTBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.158394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8745785
• LogD (pH = 7.4): 3.3405292
• Log P: 3.5379167
• 摩尔折射率: 115.0876 cm^3
• 极化性: 43.58881 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.2
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7