[7-(5-fluoropyridin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 753358
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: c12c(c3ncc(cc3)F)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cn1)F
• InChI: InChI=1S/C15H15FN2O/c1-9-4-10-6-12(7-17)19-15(10)13(5-9)14-3-2-11(16)8-18-14/h2-5,8,12H,6-7,17H2,1H3
• InChIKey: SYDFLSCGIOLUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(5-fluoropyridin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(5-fluoropyridin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(5-fluoropyridin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37573543
• LogD (pH = 7.4): 0.70961195
• Log P: 2.589773
• 摩尔折射率: 71.3157 cm^3
• 极化性: 28.71399 Å^3
• 极化表面积: 48.14 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: 1
• Log P: 1.62
• LOG S: -1.46
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2