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

• ChemBase编号: 734455
• 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)c2n[nH]cc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]cc1)c1csc2c1cccc2
• InChI: InChI=1S/C21H17N3O3S/c25-18-10-13(16-12-28-19-4-2-1-3-15(16)19)9-14-11-24(7-8-27-20(14)18)21(26)17-5-6-22-23-17/h1-6,9-10,12,25H,7-8,11H2,(H,22,23)
• InChIKey: DDQNQSXHEBHQTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.51712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.576191
• LogD (pH = 7.4): 3.5729501
• Log P: 3.5762343
• 摩尔折射率: 107.8092 cm^3
• 极化性: 42.754524 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: 2.69
• LOG S: -4.35
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2