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

• ChemBase编号: 745108
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCOC(C1)C(F)(F)F)cccc2
• InChI: InChI=1S/C16H18F3N3O3/c17-16(18,19)13-9-21(7-8-25-13)15(24)5-6-22-12-4-2-1-3-11(12)20-14(22)10-23/h1-4,13,23H,5-10H2
• InChIKey: SPUZFELOIUMXSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89076847
• LogD (pH = 7.4): 0.94009537
• Log P: 0.94076514
• 摩尔折射率: 82.6025 cm^3
• 极化性: 32.32576 Å^3
• 极化表面积: 67.59 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: 2.07
• LOG S: -3.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5