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

• ChemBase编号: 402681
• 分子式: C23H18F2N2O2S
• 平均质量: 424.4630264
• 单一同位素质量: 424.10570527
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H18F2N2O2S/c24-17-6-5-14(9-18(17)25)12-27-7-8-29-22-16(13-27)10-15(11-20(22)28)23-26-19-3-1-2-4-21(19)30-23/h1-6,9-11,28H,7-8,12-13H2
• InChIKey: DZTHFHGGUBEWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.062123
• LogD (pH = 7.4): 5.4434476
• Log P: 5.456754
• 摩尔折射率: 122.2935 cm^3
• 极化性: 44.23071 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: 5.28
• LOG S: -5.63
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3