5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 390026
• 分子式: C22H20F3N3O3
• 平均质量: 431.4077096
• 单一同位素质量: 431.14567618
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)20(16-6-3-9-26-12-16)27-21(29)19-11-18(31-28-19)13-30-17-8-7-14-4-1-2-5-15(14)10-17/h3,6-12,20H,1-2,4-5,13H2,(H,27,29)
• InChIKey: COQSUFWQMCGSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 4.197627
• LogD (pH = 7.4): 4.257833
• Log P: 4.258679
• 摩尔折射率: 107.1146 cm^3
• 极化性: 39.446033 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.121667
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.45
• LOG S: -6.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1