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

• ChemBase编号: 406919
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(c(nc(n1)C(C)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C20H19N5O3/c1-11(2)17-23-18(25(24-17)15-6-4-5-7-16(15)28-3)12-8-9-13-14(10-12)22-20(27)19(26)21-13/h4-11H,1-3H3,(H,21,26)(H,22,27)
• InChIKey: CBFCMTOHCVTNNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.599284
• LogD (pH = 7.4): 3.5984335
• Log P: 3.599319
• 摩尔折射率: 117.8616 cm^3
• 极化性: 40.104534 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: 2.62
• LOG S: -4.19
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 4