[7-(4,6-dimethoxypyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 492704
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)nc(cc(n1)OC)OC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C16H19N3O3/c1-9-4-10-6-11(8-17)22-15(10)12(5-9)16-18-13(20-2)7-14(19-16)21-3/h4-5,7,11H,6,8,17H2,1-3H3
• InChIKey: IQYQNRCEUXPLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(4,6-dimethoxypyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(4,6-dimethoxypyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(4,6-dimethoxypyrimidin-2-yl)-5-methyl-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): -0.25840324
• LogD (pH = 7.4): 0.9654712
• Log P: 2.8559756
• 摩尔折射率: 94.1208 cm^3
• 极化性: 32.54345 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: 1.16
• LOG S: -1.38
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 4