[7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 489847
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)c(nc(nc1)OC)OC
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1cnc(nc1OC)OC)F
• InChI: InChI=1S/C15H16FN3O3/c1-20-14-12(7-18-15(19-14)21-2)11-5-9(16)3-8-4-10(6-17)22-13(8)11/h3,5,7,10H,4,6,17H2,1-2H3
• InChIKey: AQZXCVKEFYALDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0230492
• LogD (pH = 7.4): 0.062402073
• Log P: 1.9425642
• 摩尔折射率: 78.6536 cm^3
• 极化性: 31.137651 Å^3
• 极化表面积: 79.49 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.68
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 4