N,2,6-trimethyl-N-(quinoxalin-6-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 439257
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(C(=O)N(Cc2cc3nccnc3cc2)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C22H20N4O/c1-14-4-6-19-17(10-14)18(11-15(2)25-19)22(27)26(3)13-16-5-7-20-21(12-16)24-9-8-23-20/h4-12H,13H2,1-3H3
• InChIKey: IKJAVVVEFAPGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-(quinoxalin-6-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-(quinoxalin-6-ylmethyl)quinoline-4-carboxamide
• 别名: N,2,6-trimethyl-N-(6-quinoxalinylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.118808
• LogD (pH = 7.4): 3.1239245
• Log P: 3.12399
• 摩尔折射率: 104.4888 cm^3
• 极化性: 42.37827 Å^3
• 极化表面积: 58.98 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: 2.31
• LOG S: -4.88
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3