2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 379469
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)11-23-20(26)13-24-6-7-27-21-17(12-24)8-16(10-19(21)25)15-4-3-5-18(22)9-15/h3-5,8-10,14,25H,6-7,11-13H2,1-2H3,(H,23,26)
• InChIKey: QWFJKOGTXURFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-methylpropyl)acetamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 9.642087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1621454
• LogD (pH = 7.4): 3.6576176
• Log P: 3.672171
• 摩尔折射率: 107.5645 cm^3
• 极化性: 42.988937 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5