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

• ChemBase编号: 685026
• 分子式: C21H19NO4S
• 平均质量: 381.44486
• 单一同位素质量: 381.10347909
• SMILES: N1(C(=O)c2cc(O)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H19NO4S/c1-13-5-6-19(27-13)15-9-16-12-22(7-8-26-20(16)18(24)11-15)21(25)14-3-2-4-17(23)10-14/h2-6,9-11,23-24H,7-8,12H2,1H3
• InChIKey: XNLGEMPLCGUKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxybenzoyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3-hydroxybenzoyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-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: 8.7385435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1293697
• LogD (pH = 7.4): 4.1101546
• Log P: 4.1296186
• 摩尔折射率: 105.0808 cm^3
• 极化性: 40.789806 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: 2.57
• LOG S: -3.6
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2