2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetic acid

• ChemBase编号: 723879
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C17H19N3O4/c1-10-7-18-11(2)16(19-10)12-5-13-8-20(9-15(22)23)3-4-24-17(13)14(21)6-12/h5-7,21H,3-4,8-9H2,1-2H3,(H,22,23)
• InChIKey: BUUAPBRWLVBQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.115289
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0985818
• LogD (pH = 7.4): -2.268156
• Log P: -2.0966787
• 摩尔折射率: 86.7938 cm^3
• 极化性: 34.814526 Å^3
• 极化表面积: 95.78 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: 7
• 质子供体: 2
• Log P: 1.01
• LOG S: -4.53
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3