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

• ChemBase编号: 439301
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c12c(cc(cc2F)c2ccc(Cn3cncc3)cc2)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1ccc(cc1)Cn1ccnc1
• InChI: InChI=1S/C19H18FN3O/c20-18-9-15(7-16-8-17(10-21)24-19(16)18)14-3-1-13(2-4-14)11-23-6-5-22-12-23/h1-7,9,12,17H,8,10-11,21H2
• InChIKey: AYTQWTMCZXAPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7557932
• LogD (pH = 7.4): 0.79418045
• Log P: 2.7378528
• 摩尔折射率: 91.2675 cm^3
• 极化性: 36.008892 Å^3
• 极化表面积: 53.07 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.21
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 4