[2-(2,5-dimethylphenoxy)ethyl](methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 718364
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(cnc2c1cccc2)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C20H23N3O/c1-15-8-9-16(2)20(12-15)24-11-10-23(3)14-17-13-21-18-6-4-5-7-19(18)22-17/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: RAEDHOOJOHWWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,5-dimethylphenoxy)ethyl](methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: [2-(2,5-dimethylphenoxy)ethyl](methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 2-(2,5-dimethylphenoxy)-N-methyl-N-(quinoxalin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2924752
• LogD (pH = 7.4): 3.781047
• Log P: 3.9928393
• 摩尔折射率: 96.1055 cm^3
• 极化性: 38.81528 Å^3
• 极化表面积: 38.25 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: 4.15
• LOG S: -4.08
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6