6-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 732747
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(nn1C)Cc1ccc(cc1)OC)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C19H17N5O3/c1-24-17(12-5-8-14-15(10-12)21-19(26)18(25)20-14)22-16(23-24)9-11-3-6-13(27-2)7-4-11/h3-8,10H,9H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: ORWDQCBFEUBMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-{5-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[3-(4-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.080992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5681684
• LogD (pH = 7.4): 2.5673552
• Log P: 2.5682287
• 摩尔折射率: 123.9238 cm^3
• 极化性: 37.51589 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 4