{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 434051
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(Cc1oc(cc1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ccc(o1)C)C)n1cccn1
• InChI: InChI=1S/C18H21N3O2/c1-14-5-6-17(23-14)13-20(2)12-15-11-16(22-3)7-8-18(15)21-10-4-9-19-21/h4-11H,12-13H2,1-3H3
• InChIKey: VNZLGADJDXVNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40554926
• LogD (pH = 7.4): 2.1638305
• Log P: 2.827071
• 摩尔折射率: 91.5788 cm^3
• 极化性: 35.192772 Å^3
• 极化表面积: 43.43 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: 3.28
• LOG S: -3.26
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6