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

• ChemBase编号: 860209
• 分子式: C18H17ClFN3O
• 平均质量: 345.7984832
• 单一同位素质量: 345.10441808
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(o1)c1ccc(cc1F)Cl
• InChI: InChI=1S/C18H17ClFN3O/c1-12(17-7-8-21-11-22-17)23(2)10-14-4-6-18(24-14)15-5-3-13(19)9-16(15)20/h3-9,11-12H,10H2,1-2H3
• InChIKey: YMWVZEJSFVKDRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3823016
• LogD (pH = 7.4): 3.6341412
• Log P: 3.7400613
• 摩尔折射率: 92.2751 cm^3
• 极化性: 36.361214 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.9
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5