{[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 531694
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(oc(cc1)CN(CCc1cn(nc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-21(11-10-15-12-20-22(2)13-15)14-18-8-9-19(24-18)16-4-6-17(23-3)7-5-16/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: HYAUKOMJHXLEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[5-(4-methoxyphenyl)-2-furyl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32137507
• LogD (pH = 7.4): 1.3164103
• Log P: 2.8254387
• 摩尔折射率: 106.7395 cm^3
• 极化性: 37.650604 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.06
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 7