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

• ChemBase编号: 567144
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CN)c1nc(nc(c1)OC)OC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1cc(OC)nc(n1)OC
• InChI: InChI=1S/C15H16ClN3O3/c1-20-13-6-12(18-15(19-13)21-2)11-5-9(16)3-8-4-10(7-17)22-14(8)11/h3,5-6,10H,4,7,17H2,1-2H3
• InChIKey: TXLOFTYBCWMZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-chloro-7-(2,6-dimethoxypyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-chloro-7-(2,6-dimethoxypyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-chloro-7-(2,6-dimethoxypyrimidin-4-yl)-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): -0.17575265
• LogD (pH = 7.4): 0.9095965
• Log P: 2.7897573
• 摩尔折射率: 82.87 cm^3
• 极化性: 33.33041 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: 2.09
• LOG S: -2.32
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 4