5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide

• ChemBase编号: 394986
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c12c(c3cc(C(=O)N)cnc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C15H14FN3O2/c16-11-2-8-3-12(5-17)21-14(8)13(4-11)9-1-10(15(18)20)7-19-6-9/h1-2,4,6-7,12H,3,5,17H2,(H2,18,20)
• InChIKey: JTMAOLJKCAEEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• 别名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.503665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4258509
• LogD (pH = 7.4): -1.3389813
• Log P: 0.5411415
• 摩尔折射率: 75.7249 cm^3
• 极化性: 29.794107 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.76
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3