methyl 2-{[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}benzoate

• ChemBase编号: 576579
• 分子式: C23H20ClNO6S
• 平均质量: 473.926
• 单一同位素质量: 473.06998605
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H20ClNO6S/c1-30-23(27)19-7-2-3-8-21(19)32(28,29)25-9-10-31-22-17(14-25)11-16(13-20(22)26)15-5-4-6-18(24)12-15/h2-8,11-13,26H,9-10,14H2,1H3
• InChIKey: ZUPPZNBNKVZLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]benzoate
• 别名: methyl 2-{[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]sulfonyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.637936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.373056
• LogD (pH = 7.4): 4.3706007
• Log P: 4.3730874
• 摩尔折射率: 121.0633 cm^3
• 极化性: 48.517853 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.19
• LOG S: -5.5
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 3