2,3-dimethyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 656905
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c(nnn1)CNC(=O)c1cc2nc(c(nc2cc1)C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O/c1-12-13(2)22-17-10-14(8-9-16(17)21-12)19(27)20-11-18-23-24-25-26(18)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,20,27)
• InChIKey: CVHWRCRONJSOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.50688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4711223
• LogD (pH = 7.4): 1.471198
• Log P: 1.4711989
• 摩尔折射率: 101.483 cm^3
• 极化性: 39.17813 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4