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

• ChemBase编号: 389028
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)C2CNCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CNCC1
• InChI: InChI=1S/C20H24N4O3/c1-12-9-22-13(2)18(23-12)15-7-16-11-24(20(26)14-3-4-21-10-14)5-6-27-19(16)17(25)8-15/h7-9,14,21,25H,3-6,10-11H2,1-2H3
• InChIKey: YNJDBSAWRUQZGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.373357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.042972
• LogD (pH = 7.4): -2.4841814
• Log P: -0.8172338
• 摩尔折射率: 100.657 cm^3
• 极化性: 40.300133 Å^3
• 极化表面积: 87.58 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: 0.51
• LOG S: -2.32
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2