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

• ChemBase编号: 461988
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-16-7-4-5-8-19(16)17-13-18-15-24(21(26)9-3-2-6-10-23)11-12-27-22(18)20(25)14-17/h4-5,7-8,13-14,25H,2-3,6,9-12,15,23H2,1H3
• InChIKey: YPWUAOJHPMQQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.538874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14024976
• LogD (pH = 7.4): 0.6642794
• Log P: 2.4001966
• 摩尔折射率: 107.5405 cm^3
• 极化性: 42.912407 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: 2.56
• LOG S: -4.07
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6