3-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 826521
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(=O)n(c3c(n2)cccc3)C)n(nc(n1)CCOC)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)c1nc2ccccc2n(c1=O)C)C1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-24-16-11-7-6-10-15(16)21-18(20(24)26)19-22-17(12-13-27-2)23-25(19)14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3
• InChIKey: JZEFDIDYHQZINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methylquinoxalin-2-one
• 别名: 3-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.771884
• LogD (pH = 7.4): 2.7718842
• Log P: 2.7718842
• 摩尔折射率: 116.6826 cm^3
• 极化性: 38.931942 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5