{[5-(4-ethoxyphenyl)furan-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 767765
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc(cc1)CN(C(c1ncncc1)C)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H23N3O2/c1-4-24-17-7-5-16(6-8-17)20-10-9-18(25-20)13-23(3)15(2)19-11-12-21-14-22-19/h5-12,14-15H,4,13H2,1-3H3
• InChIKey: CTYGLOPCFMEHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-ethoxyphenyl)furan-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[5-(4-ethoxyphenyl)furan-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[5-(4-ethoxyphenyl)-2-furyl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7933533
• LogD (pH = 7.4): 3.0767512
• Log P: 3.1924512
• 摩尔折射率: 98.4657 cm^3
• 极化性: 39.216114 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.27
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7