{4-fluoro-7-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 752551
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c12c(c(ccc1c1ncc(Cn3cncc3)cc1)F)CC(O2)CN
• Canonical SMILES: NCC1Oc2c(C1)c(F)ccc2c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C18H17FN4O/c19-16-3-2-14(18-15(16)7-13(8-20)24-18)17-4-1-12(9-22-17)10-23-6-5-21-11-23/h1-6,9,11,13H,7-8,10,20H2
• InChIKey: UVCJVLNGQYXIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.595788
• LogD (pH = 7.4): -0.037696958
• Log P: 1.9060307
• 摩尔折射率: 88.7386 cm^3
• 极化性: 35.115807 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.95
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 4