7-(3,6-dimethylpyrazin-2-yl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 524066
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C20H21N5O3/c1-11-8-21-12(2)17(24-11)14-6-15-9-25(4-5-28-19(15)16(26)7-14)20(27)18-13(3)22-10-23-18/h6-8,10,26H,4-5,9H2,1-3H3,(H,22,23)
• InChIKey: NEPZUTGPSQSZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-methyl-3H-imidazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.393649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.026100736
• LogD (pH = 7.4): 0.15000834
• Log P: 0.15632227
• 摩尔折射率: 103.0747 cm^3
• 极化性: 40.108562 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.33
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 2