5-[(3S)-3-ethylmorpholine-4-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 429921
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1[C@H](COCC1)CC)c2)C(F)(F)F
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-2-10-8-23-6-5-21(10)13(22)9-3-4-11-12(7-9)20-14(19-11)15(16,17)18/h3-4,7,10H,2,5-6,8H2,1H3,(H,19,20)/t10-/m0/s1
• InChIKey: AVLJSXPBTKWQCL-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S)-3-ethylmorpholine-4-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(3S)-3-ethylmorpholine-4-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 5-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-2-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.731434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5331035
• LogD (pH = 7.4): 2.5161698
• Log P: 2.5334868
• 摩尔折射率: 77.3085 cm^3
• 极化性: 29.616846 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2