7-(1-benzothiophen-3-yl)-4-(1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 853103
• 分子式: C21H16N2O4S
• 平均质量: 392.42774
• 单一同位素质量: 392.083078
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2nocc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1nocc1)c1csc2c1cccc2
• InChI: InChI=1S/C21H16N2O4S/c24-18-10-13(16-12-28-19-4-2-1-3-15(16)19)9-14-11-23(6-8-26-20(14)18)21(25)17-5-7-27-22-17/h1-5,7,9-10,12,24H,6,8,11H2
• InChIKey: PWBABMWDKCXDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-(isoxazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5979595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6365614
• LogD (pH = 7.4): 3.6338704
• Log P: 3.6365957
• 摩尔折射率: 105.5638 cm^3
• 极化性: 41.92628 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.32
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2