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

• ChemBase编号: 358489
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H21N5O3/c21-17(8-16-10-23-12-24-16)20(27)25-4-5-28-19-15(11-25)6-14(7-18(19)26)13-2-1-3-22-9-13/h1-3,6-7,9-10,12,17,26H,4-5,8,11,21H2,(H,23,24)/t17-/m0/s1
• InChIKey: MNUUFHCWOQVOGZ-KRWDZBQOSA-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]-3-(1H-imidazol-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]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: 4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60848
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5932322
• LogD (pH = 7.4): -0.42945632
• Log P: 0.026808893
• 摩尔折射率: 103.1759 cm^3
• 极化性: 41.11369 Å^3
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 4