7-(1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 603471
• 分子式: C23H17FN2O3S
• 平均质量: 420.4560832
• 单一同位素质量: 420.09439163
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H17FN2O3S/c24-17-5-3-4-14(11-17)23(28)26-8-9-29-21-16(13-26)10-15(12-19(21)27)22-25-18-6-1-2-7-20(18)30-22/h1-7,10-12,27H,8-9,13H2
• InChIKey: GUIDVBIRUNVELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.31066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6704364
• LogD (pH = 7.4): 4.6653824
• Log P: 4.670648
• 摩尔折射率: 122.4062 cm^3
• 极化性: 44.04772 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 3.91
• LOG S: -5.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2