2-methyl-4-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 485651
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1c(cnc2c1cccc2)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H27N3O/c1-22(2,26)13-12-17-8-10-18(11-9-17)15-25(3)16-19-14-23-20-6-4-5-7-21(20)24-19/h4-11,14,26H,12-13,15-16H2,1-3H3
• InChIKey: WLFPVOLAKLDFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(2-quinoxalinylmethyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9585259
• LogD (pH = 7.4): 3.4766877
• Log P: 3.709452
• 摩尔折射率: 105.3124 cm^3
• 极化性: 42.524536 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.28
• LOG S: -3.54
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7