2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 721111
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c1-10-2-3-11-12(6-10)21-14(20-11)8-24-9-15(23)22-4-5-25-13(7-22)16(17,18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,20,21)
• InChIKey: MAGZWSPHNWHZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 6-methyl-2-({2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5257679
• LogD (pH = 7.4): 1.6349814
• Log P: 1.6366242
• 摩尔折射率: 82.7988 cm^3
• 极化性: 32.320652 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5