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

• ChemBase编号: 741446
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1c1cc(C)cc2c1OC(C2)CN)C
• InChI: InChI=1S/C18H23N3O/c1-4-5-13-10-20-12(3)21-17(13)16-7-11(2)6-14-8-15(9-19)22-18(14)16/h6-7,10,15H,4-5,8-9,19H2,1-3H3
• InChIKey: JXQADTQEUZIBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methyl-7-(2-methyl-5-propylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-methyl-7-(2-methyl-5-propylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-methyl-7-(2-methyl-5-propylpyrimidin-4-yl)-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): 0.42182305
• LogD (pH = 7.4): 1.6458995
• Log P: 3.5364068
• 摩尔折射率: 88.7881 cm^3
• 极化性: 35.424072 Å^3
• 极化表面积: 61.03 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.45
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 4