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

• ChemBase编号: 747271
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1ncc(cn1)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncc(cn1)F
• InChI: InChI=1S/C14H14FN3O/c1-8-2-9-4-11(5-16)19-13(9)12(3-8)14-17-6-10(15)7-18-14/h2-3,6-7,11H,4-5,16H2,1H3
• InChIKey: UNXLOUUENRETMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9718085
• LogD (pH = 7.4): 0.25186256
• Log P: 2.1423643
• 摩尔折射率: 80.7838 cm^3
• 极化性: 27.158506 Å^3
• 极化表面积: 61.03 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.36
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2