methyl(pyridin-3-ylmethyl)[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]amine

• ChemBase编号: 630292
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(OC(CN(Cc2cnccc2)C)CCC=C)cnc2c1cccc2
• Canonical SMILES: C=CCCC(Oc1cnc2c(n1)cccc2)CN(Cc1cccnc1)C
• InChI: InChI=1S/C21H24N4O/c1-3-4-9-18(16-25(2)15-17-8-7-12-22-13-17)26-21-14-23-19-10-5-6-11-20(19)24-21/h3,5-8,10-14,18H,1,4,9,15-16H2,2H3
• InChIKey: GAKSQVZCMYIBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl)[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl)[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]amine
• 别名: N-methyl-N-(pyridin-3-ylmethyl)-2-(quinoxalin-2-yloxy)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0709015
• LogD (pH = 7.4): 2.843299
• Log P: 3.7855566
• 摩尔折射率: 102.8908 cm^3
• 极化性: 41.501186 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.95
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9