2,3-dimethyl-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 637729
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)c2cc3nc(c(nc3cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-15-6-4-5-7-22(15)27-11-10-18(14-27)13-24-23(28)19-8-9-20-21(12-19)26-17(3)16(2)25-20/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: FPPLUCBFLUJQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[1-(2-methylphenyl)-3-pyrrolidinyl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.809643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9039228
• LogD (pH = 7.4): 3.121455
• Log P: 3.1250715
• 摩尔折射率: 111.7175 cm^3
• 极化性: 43.417507 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4