7-(1,3-benzothiazol-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 700013
• 分子式: C24H19F3N2O2S
• 平均质量: 456.4800696
• 单一同位素质量: 456.11193352
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H19F3N2O2S/c25-24(26,27)18-7-5-15(6-8-18)13-29-9-10-31-22-17(14-29)11-16(12-20(22)30)23-28-19-3-1-2-4-21(19)32-23/h1-8,11-12,30H,9-10,13-14H2
• InChIKey: MMKRRQUHLAMGPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.313178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9559155
• LogD (pH = 7.4): 5.985298
• Log P: 6.0491986
• 摩尔折射率: 127.8344 cm^3
• 极化性: 45.853336 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.95
• LOG S: -6.42
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3