6-amino-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hexan-1-one

• ChemBase编号: 549297
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c22-18-6-4-5-15(12-18)16-11-17-14-24(20(26)7-2-1-3-8-23)9-10-27-21(17)19(25)13-16/h4-6,11-13,25H,1-3,7-10,14,23H2
• InChIKey: MHUJLEGNTXRUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]hexan-1-one
• 别名: 4-(6-aminohexanoyl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.536024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23091002
• LogD (pH = 7.4): 0.75575995
• Log P: 2.489557
• 摩尔折射率: 107.3041 cm^3
• 极化性: 42.988876 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.31
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6