2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 528234
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C16H17N3O3/c17-8-15(21)19-4-5-22-16-13(10-19)6-12(7-14(16)20)11-2-1-3-18-9-11/h1-3,6-7,9,20H,4-5,8,10,17H2
• InChIKey: HIRZXMZHYKWZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-glycyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.615798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5314941
• LogD (pH = 7.4): -0.790954
• Log P: -0.13536832
• 摩尔折射率: 81.686 cm^3
• 极化性: 32.86357 Å^3
• 极化表面积: 88.68 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.64
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2