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

• ChemBase编号: 617346
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCN1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-10-3-4-12-15(11(10)2)21-14(20-12)5-6-22-7-8-23-13(9-22)16(17,18)19/h3-4,13H,5-9H2,1-2H3,(H,20,21)
• InChIKey: LROIVYPMGSTHJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8241526
• LogD (pH = 7.4): 3.220707
• Log P: 3.3342855
• 摩尔折射率: 81.8148 cm^3
• 极化性: 31.639326 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.39
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4