[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 501035
• 分子式: C16H20FNO3
• 平均质量: 293.3333032
• 单一同位素质量: 293.14272173
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(Cc1oc(cc1)C)C
• Canonical SMILES: COc1cc(CN(Cc2ccc(o2)C)C)c(cc1OC)F
• InChI: InChI=1S/C16H20FNO3/c1-11-5-6-13(21-11)10-18(2)9-12-7-15(19-3)16(20-4)8-14(12)17/h5-8H,9-10H2,1-4H3
• InChIKey: RBIUXFFFKOPVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.360793
• LogD (pH = 7.4): 2.618589
• Log P: 2.726283
• 摩尔折射率: 79.8967 cm^3
• 极化性: 30.310104 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.22
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6