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

• ChemBase编号: 411374
• 分子式: C21H17N3O3S
• 平均质量: 391.44298
• 单一同位素质量: 391.09906242
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2[nH]cnc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cnc[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C21H17N3O3S/c25-18-8-13(16-11-28-19-4-2-1-3-15(16)19)7-14-10-24(5-6-27-20(14)18)21(26)17-9-22-12-23-17/h1-4,7-9,11-12,25H,5-6,10H2,(H,22,23)
• InChIKey: BMEITERPMMBULD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.209693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5450594
• LogD (pH = 7.4): 2.6790073
• Log P: 2.687731
• 摩尔折射率: 107.3261 cm^3
• 极化性: 42.75728 Å^3
• 极化表面积: 78.45 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: 3.35
• LOG S: -4.92
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2