{[2-(furan-2-yl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 859926
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c2c(CN(Cc3nccnc3)C)cccc2)occc1
• Canonical SMILES: CN(Cc1ccccc1c1ccco1)Cc1cnccn1
• InChI: InChI=1S/C17H17N3O/c1-20(13-15-11-18-8-9-19-15)12-14-5-2-3-6-16(14)17-7-4-10-21-17/h2-11H,12-13H2,1H3
• InChIKey: CHUGBQIQIWLKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[2-(furan-2-yl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(2-furyl)phenyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41721565
• LogD (pH = 7.4): 1.8264549
• Log P: 1.9927148
• 摩尔折射率: 81.9044 cm^3
• 极化性: 33.034286 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: 2.42
• LOG S: -2.3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5