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

• ChemBase编号: 515230
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H21N5O3/c1-12-8-24-17(10-22-12)21(28)26-4-5-29-20-16(11-26)6-15(7-18(20)27)19-14(3)23-9-13(2)25-19/h6-10,27H,4-5,11H2,1-3H3
• InChIKey: ZPEWTUQIFVTWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406971
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.30521104
• LogD (pH = 7.4): 0.30107388
• Log P: 0.30529663
• 摩尔折射率: 105.5566 cm^3
• 极化性: 41.50009 Å^3
• 极化表面积: 101.33 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.62
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 2