7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 382047
• 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(Cc1c(F)cccc1F)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(F)cccc1F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H18F2N2O2S/c24-17-4-3-5-18(25)16(17)13-27-8-9-29-22-15(12-27)10-14(11-20(22)28)23-26-19-6-1-2-7-21(19)30-23/h1-7,10-11,28H,8-9,12-13H2
• InChIKey: HMLMUQFWZUJVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,6-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.312131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2300963
• LogD (pH = 7.4): 5.447761
• Log P: 5.456754
• 摩尔折射率: 122.2935 cm^3
• 极化性: 44.232594 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: 5.35
• LOG S: -5.38
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3