N-[(2-chloropyridin-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase编号: 507516
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1cccnc1Cl
• InChI: InChI=1S/C18H17ClN4O/c1-11-12(2)22-16-9-13(6-7-15(16)21-11)18(24)23(3)10-14-5-4-8-20-17(14)19/h4-9H,10H2,1-3H3
• InChIKey: GKKQDRKYLZIFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N,2,3-trimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.190747
• LogD (pH = 7.4): 2.1908326
• Log P: 2.1908336
• 摩尔折射率: 93.827 cm^3
• 极化性: 36.719307 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: 1.44
• LOG S: -2.92
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3