1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]azepan-4-amine

• ChemBase编号: 317583
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CCC(N)CCC1)c2)C(F)(F)F
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c16-15(17,18)14-20-11-4-3-9(8-12(11)21-14)13(23)22-6-1-2-10(19)5-7-22/h3-4,8,10H,1-2,5-7,19H2,(H,20,21)
• InChIKey: UOUFMKGRHWBFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]azepan-4-amine
• IUPAC传统名: 1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]azepan-4-amine
• 别名: 1-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-4-azepanamine

理论计算性质

JChem

• Acid pKa: 8.713193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4780016
• LogD (pH = 7.4): -0.95146084
• Log P: 0.12544933
• 摩尔折射率: 79.3176 cm^3
• 极化性: 30.388172 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.14
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2