7-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 855681
• 分子式: C23H19FN2O2S
• 平均质量: 406.4725632
• 单一同位素质量: 406.11512708
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H19FN2O2S/c24-18-7-5-15(6-8-18)13-26-9-10-28-22-17(14-26)11-16(12-20(22)27)23-25-19-3-1-2-4-21(19)29-23/h1-8,11-12,27H,9-10,13-14H2
• InChIKey: OAOZSQIMYZSGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5239043
• LogD (pH = 7.4): 5.281274
• Log P: 5.314052
• 摩尔折射率: 122.0771 cm^3
• 极化性: 44.57902 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.21
• LOG S: -5.3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3