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

• ChemBase编号: 482566
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(nnnc1)[C@H](C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H21N5O3/c1-13-5-3-4-6-17(13)15-9-16-11-24(7-8-28-19(16)18(26)10-15)20(27)14(2)25-12-21-22-23-25/h3-6,9-10,12,14,26H,7-8,11H2,1-2H3/t14-/m0/s1
• InChIKey: POTXHFDMCQHVID-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-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(2-methylphenyl)-4-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.292196
• LogD (pH = 7.4): 2.2897763
• Log P: 2.292227
• 摩尔折射率: 116.9938 cm^3
• 极化性: 40.499767 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3