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

• ChemBase编号: 420990
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(nc(n1)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)CC1CCCCC1
• Canonical SMILES: Cc1nn(c(n1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC1CCCCC1
• InChI: InChI=1S/C18H21N5O2/c1-11-19-16(23(22-11)10-12-5-3-2-4-6-12)13-7-8-14-15(9-13)21-18(25)17(24)20-14/h7-9,12H,2-6,10H2,1H3,(H,20,24)(H,21,25)
• InChIKey: XUMQLCSPZLABQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9722857
• LogD (pH = 7.4): 2.9714983
• Log P: 2.9723725
• 摩尔折射率: 118.4837 cm^3
• 极化性: 35.723404 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3