methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](quinoxalin-5-ylmethyl)amine

• ChemBase编号: 631834
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1c2nccnc2ccc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1nccn2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H24N4/c1-24(13-18-8-5-9-20-21(18)23-11-10-22-20)15-19-12-16-6-3-4-7-17(16)14-25(19)2/h3-11,19H,12-15H2,1-2H3
• InChIKey: PXGQODTWVZVAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](quinoxalin-5-ylmethyl)amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl](quinoxalin-5-ylmethyl)amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-(5-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3729885
• LogD (pH = 7.4): 1.1220008
• Log P: 3.0832484
• 摩尔折射率: 101.6046 cm^3
• 极化性: 40.88597 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.19
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4