5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 536571
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N(Cc1oc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H17FN4O2/c1-11-4-6-13(24-11)10-22(2)17-20-15(9-19-21-17)12-5-7-16(23-3)14(18)8-12/h4-9H,10H2,1-3H3
• InChIKey: UEDGNXARPZOMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8590906
• LogD (pH = 7.4): 2.8591816
• Log P: 2.8591828
• 摩尔折射率: 90.5572 cm^3
• 极化性: 33.83797 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.02
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4