1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one

• ChemBase编号: 410829
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H21N3O3/c1-4-5-17(24)22-6-7-25-19-15(11-22)8-14(9-16(19)23)18-13(3)20-10-12(2)21-18/h4,8-10,23H,1,5-7,11H2,2-3H3
• InChIKey: LIWLVOBMMUNCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one
• IUPAC传统名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
• 别名: 4-but-3-enoyl-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.407005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2102789
• LogD (pH = 7.4): 1.2061406
• Log P: 1.210363
• 摩尔折射率: 94.2524 cm^3
• 极化性: 37.41876 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.98
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3