1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 339207
• 分子式: C28H27F3N4O3
• 平均质量: 524.5341896
• 单一同位素质量: 524.2035254
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3c(noc3C)c3ccccc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C28H27F3N4O3/c1-17-24(25(33-38-17)18-6-3-2-4-7-18)27(36)34-13-11-20(12-14-34)35-22-10-9-19(28(29,30)31)16-21(22)32-26(35)23-8-5-15-37-23/h2-4,6-7,9-10,16,20,23H,5,8,11-15H2,1H3
• InChIKey: WUQUCRAKWOWWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -7.62

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6079435
• LogD (pH = 7.4): 4.6324606
• Log P: 4.632783
• 摩尔折射率: 135.768 cm^3
• 极化性: 52.53961 Å^3
• 极化表面积: 73.39 Å^2