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

• ChemBase编号: 536826
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H26N2O3S/c1-14-6-7-18(26-14)15-11-16-13-22(19(24)5-3-2-4-8-21)9-10-25-20(16)17(23)12-15/h6-7,11-12,23H,2-5,8-10,13,21H2,1H3
• InChIKey: ZKDGGIOWEQJNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05129389
• LogD (pH = 7.4): 0.6064221
• Log P: 2.2678716
• 摩尔折射率: 104.4455 cm^3
• 极化性: 41.54305 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: 2.38
• LOG S: -3.96
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6