2,6,8-trimethyl-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 706320
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(C(=O)NC3c4nccnc4CCC3)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC1CCCc2c1nccn2
• InChI: InChI=1S/C21H22N4O/c1-12-9-13(2)19-15(10-12)16(11-14(3)24-19)21(26)25-18-6-4-5-17-20(18)23-8-7-22-17/h7-11,18H,4-6H2,1-3H3,(H,25,26)
• InChIKey: NXEIUFZHGMBRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-(5,6,7,8-tetrahydro-5-quinoxalinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.261402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7435274
• LogD (pH = 7.4): 2.7488596
• Log P: 2.748928
• 摩尔折射率: 100.238 cm^3
• 极化性: 39.439144 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.97
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2