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

• ChemBase编号: 844583
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CN)c1nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1c1cc(Cl)cc2c1OC(C2)CN)C
• InChI: InChI=1S/C17H20ClN3O/c1-3-4-11-9-20-10(2)21-16(11)15-7-13(18)5-12-6-14(8-19)22-17(12)15/h5,7,9,14H,3-4,6,8,19H2,1-2H3
• InChIKey: MADJYQLEISBQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-chloro-7-(2-methyl-5-propylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-chloro-7-(2-methyl-5-propylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-chloro-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): 0.48626718
• LogD (pH = 7.4): 1.7102817
• Log P: 3.6007879
• 摩尔折射率: 88.5517 cm^3
• 极化性: 35.483227 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: 2.65
• LOG S: -2.77
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 4