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

• ChemBase编号: 574674
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)[C@@H](N)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)[C@@H](N)C
• InChI: InChI=1S/C19H22N2O3/c1-12-5-3-4-6-16(12)14-9-15-11-21(19(23)13(2)20)7-8-24-18(15)17(22)10-14/h3-6,9-10,13,22H,7-8,11,20H2,1-2H3/t13-/m0/s1
• InChIKey: ZRNRJJBJZCYOKV-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33411163
• LogD (pH = 7.4): 1.2943715
• Log P: 2.1354828
• 摩尔折射率: 93.378 cm^3
• 极化性: 37.37739 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2