N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 742708
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(c1ncccc1)COC)c2
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H20N4O2/c1-12-13(2)22-17-10-14(7-8-16(17)21-12)19(24)23-18(11-25-3)15-6-4-5-9-20-15/h4-10,18H,11H2,1-3H3,(H,23,24)
• InChIKey: NTLWIAZLNRYVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.705876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3767934
• LogD (pH = 7.4): 1.3892274
• Log P: 1.3893884
• 摩尔折射率: 93.3308 cm^3
• 极化性: 37.324146 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.93
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5