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

• ChemBase编号: 336664
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)c2ncncc2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccncn1)C
• InChI: InChI=1S/C20H19N5O3/c1-12-9-22-13(2)18(24-12)14-7-15-10-25(5-6-28-19(15)17(26)8-14)20(27)16-3-4-21-11-23-16/h3-4,7-9,11,26H,5-6,10H2,1-2H3
• InChIKey: GMZDCRGVXTWLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(pyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(pyrimidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(pyrimidin-4-ylcarbonyl)-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): 0.68567485
• LogD (pH = 7.4): 0.68153816
• Log P: 0.685761
• 摩尔折射率: 101.9432 cm^3
• 极化性: 39.73938 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: -0.02
• LOG S: -3.24
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 2