{5-fluoro-7-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 752566
• 分子式: C17H13F4N3O
• 平均质量: 351.2982328
• 单一同位素质量: 351.09947493
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)c2c([nH]cn2)cc(C(F)(F)F)c1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(cc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C17H13F4N3O/c18-10-1-8-2-11(6-22)25-16(8)13(5-10)12-3-9(17(19,20)21)4-14-15(12)24-7-23-14/h1,3-5,7,11H,2,6,22H2,(H,23,24)
• InChIKey: SUIHCYIIIRFTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[6-(trifluoromethyl)-1H-benzimidazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 11.766023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08641354
• LogD (pH = 7.4): 1.1888195
• Log P: 3.0722802
• 摩尔折射率: 83.6876 cm^3
• 极化性: 33.163387 Å^3
• 极化表面积: 63.93 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: 2
• Log P: 2.82
• LOG S: -3.16
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2