N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 777950
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(N(CC1N(Cc2c(C1)cccc2)C)C)c1cc2nccnc2cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H22N4O/c1-24-13-17-6-4-3-5-15(17)11-18(24)14-25(2)21(26)16-7-8-19-20(12-16)23-10-9-22-19/h3-10,12,18H,11,13-14H2,1-2H3
• InChIKey: CKDQNMKPUQAAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]quinoxaline-6-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30423373
• LogD (pH = 7.4): 1.9953333
• Log P: 2.439844
• 摩尔折射率: 101.9337 cm^3
• 极化性: 40.35793 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3