6,7-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 455125
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c1-9-3-4-11-14(10(9)2)20-13(19-11)8-21-5-6-22-12(7-21)15(16,17)18/h3-4,12H,5-8H2,1-2H3,(H,19,20)
• InChIKey: PTPALDGWQCNSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.074269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6112704
• LogD (pH = 7.4): 3.0853527
• Log P: 3.0972729
• 摩尔折射率: 77.1154 cm^3
• 极化性: 29.887985 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.37
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3