4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 551906
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)C2NCC=C2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1C=CCN1
• InChI: InChI=1S/C21H22N2O3/c1-14-5-2-3-6-17(14)15-11-16-13-23(21(25)18-7-4-8-22-18)9-10-26-20(16)19(24)12-15/h2-7,11-12,18,22,24H,8-10,13H2,1H3
• InChIKey: GPOBSKVNBPUKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.759655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3439284
• LogD (pH = 7.4): 1.0304384
• Log P: 2.2984653
• 摩尔折射率: 101.7536 cm^3
• 极化性: 40.094543 Å^3
• 极化表面积: 61.8 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: 2.83
• LOG S: -4.17
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2