methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 619752
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(cnc2c1cccc2)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-3-8-17-9-4-7-12-21(17)25-14-13-24(2)16-18-15-22-19-10-5-6-11-20(19)23-18/h3-7,9-12,15H,1,8,13-14,16H2,2H3
• InChIKey: NGRQGODRTRPBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(quinoxalin-2-ylmethyl)amine
• 别名: 2-(2-allylphenoxy)-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): 2.3946307
• LogD (pH = 7.4): 3.864676
• Log P: 4.0645676
• 摩尔折射率: 100.3104 cm^3
• 极化性: 40.58799 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.24
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8