4-(1-aminocyclobutanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 786910
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)C2(N)CCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-14-5-2-3-6-17(14)15-11-16-13-23(20(25)21(22)7-4-8-21)9-10-26-19(16)18(24)12-15/h2-3,5-6,11-12,24H,4,7-10,13,22H2,1H3
• InChIKey: AZFYAIFLIRENEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-aminocyclobutanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-aminocyclobutanecarbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-aminocyclobutyl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.674748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16689914
• LogD (pH = 7.4): 1.7514874
• Log P: 2.6788132
• 摩尔折射率: 100.7361 cm^3
• 极化性: 40.332226 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: 2.1
• LOG S: -3.56
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2