methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 591810
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc(cc1)CN(Cc1nc2c(nc1)cccc2)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-23(13-15-12-21-17-6-2-3-7-18(17)22-15)14-16-9-10-20(25-16)19-8-4-5-11-24-19/h2-3,6-7,9-10,12,19H,4-5,8,11,13-14H2,1H3
• InChIKey: IYPQNURZTXNFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(quinoxalin-2-ylmethyl)amine
• 别名: N-methyl-1-quinoxalin-2-yl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8128763
• LogD (pH = 7.4): 2.7658741
• Log P: 2.812578
• 摩尔折射率: 95.7312 cm^3
• 极化性: 38.73812 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.88
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5