4-(2-hydroxybenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 853759
• 分子式: C21H19NO4S
• 平均质量: 381.44486
• 单一同位素质量: 381.10347909
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)c1c(O)cccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccccc1O
• InChI: InChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3
• InChIKey: BIWAELOIWVZHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxybenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-hydroxybenzoyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-hydroxybenzoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 8.151684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.778658
• LogD (pH = 7.4): 4.7088695
• Log P: 4.7796187
• 摩尔折射率: 105.0808 cm^3
• 极化性: 40.79184 Å^3
• 极化表面积: 70.0 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: 2.92
• LOG S: -3.9
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2