N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 756038
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H22N6O2/c1-12-13(2)22-16-9-14(5-6-15(16)21-12)18(25)19-10-17-23-20-11-24(17)7-4-8-26-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,25)
• InChIKey: AESWYUXXNFFOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.61788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40868178
• LogD (pH = 7.4): -0.40848923
• Log P: -0.40848675
• 摩尔折射率: 98.5247 cm^3
• 极化性: 37.7676 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7