{[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 818571
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc(cc1)CN(C(Cc1nccnc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN(C(Cc1nccnc1)C)C
• InChI: InChI=1S/C20H23N3O2/c1-15(12-17-13-21-10-11-22-17)23(2)14-19-8-9-20(25-19)16-4-6-18(24-3)7-5-16/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: GHCMMIPSOWMTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{[5-(4-methoxyphenyl)-2-furyl]methyl}-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67618364
• LogD (pH = 7.4): 1.000528
• Log P: 2.4086323
• 摩尔折射率: 97.3633 cm^3
• 极化性: 39.136745 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.06
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7