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

• ChemBase编号: 694078
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)[C@@H](N)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@@H](N)C
• InChI: InChI=1S/C17H19N3O3/c1-11(18)17(22)20-5-6-23-16-14(10-20)7-13(8-15(16)21)12-3-2-4-19-9-12/h2-4,7-9,11,21H,5-6,10,18H2,1H3/t11-/m0/s1
• InChIKey: QEYVGYJIKCHMSP-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1243775
• LogD (pH = 7.4): -0.43746004
• Log P: 0.39650586
• 摩尔折射率: 86.1799 cm^3
• 极化性: 34.706066 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: 0.29
• LOG S: -3.04
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2