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

• ChemBase编号: 478357
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C17H20F3N3O2/c1-11(2)16-21-12-5-3-4-6-13(12)23(16)10-15(24)22-7-8-25-14(9-22)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: UIALXXZIGCTADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.284704
• LogD (pH = 7.4): 2.752729
• Log P: 2.7645226
• 摩尔折射率: 85.4023 cm^3
• 极化性: 33.383575 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.57
• LOG S: -4.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4