3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 635450
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c2c([nH]c1CCC(=O)N1CC(C(F)(F)F)OCC1)ccc(c2C)C
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C17H20F3N3O2/c1-10-3-4-12-16(11(10)2)22-14(21-12)5-6-15(24)23-7-8-25-13(9-23)17(18,19)20/h3-4,13H,5-9H2,1-2H3,(H,21,22)
• InChIKey: SIHGBCDNTDSFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4,5-dimethyl-2-{3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.600058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0134616
• LogD (pH = 7.4): 2.6491957
• Log P: 2.6710467
• 摩尔折射率: 86.1953 cm^3
• 极化性: 33.31203 Å^3
• 极化表面积: 58.22 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: -4.6
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4