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

• ChemBase编号: 723540
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)[C@@H](NC)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CN[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-6-4-5-7-17(13)15-10-16-12-22(20(24)14(2)21-3)8-9-25-19(16)18(23)11-15/h4-7,10-11,14,21,23H,8-9,12H2,1-3H3/t14-/m0/s1
• InChIKey: HFGNBTWFDGCDFW-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26907176
• LogD (pH = 7.4): 1.2324178
• Log P: 2.4053695
• 摩尔折射率: 98.1526 cm^3
• 极化性: 39.222218 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3