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

• ChemBase编号: 504645
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-13(2)22-17-10-15(6-7-16(17)21-12)19(26)23-14(3)18-24-20-11-25(18)8-5-9-27-4/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,23,26)
• InChIKey: YCQKGGAIVDUJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.715743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16008952
• LogD (pH = 7.4): 0.1602751
• Log P: 0.16027749
• 摩尔折射率: 103.0186 cm^3
• 极化性: 39.60642 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: 0.8
• LOG S: -2.57
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7