2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 858929
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c1-8-18-10-4-2-3-9(12(10)19-8)13(21)20-5-6-22-11(7-20)14(15,16)17/h2-4,11H,5-7H2,1H3,(H,18,19)
• InChIKey: GKHQIVJIEIJIBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.79

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.505709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2828176
• LogD (pH = 7.4): 1.4737569
• Log P: 1.4769241
• 摩尔折射率: 72.4758 cm^3
• 极化性: 27.741295 Å^3
• 极化表面积: 58.22 Å^2