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

• ChemBase编号: 704425
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-28-23(27)17-6-4-16(5-7-17)14-25-9-10-29-22-20(15-25)11-19(12-21(22)26)18-3-2-8-24-13-18/h2-8,11-13,26H,9-10,14-15H2,1H3
• InChIKey: IHALTZVXXMMANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.08
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 3.38

JChem

• 摩尔折射率: 110.693 cm^3
• 极化性: 43.83238 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.603822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0219927
• LogD (pH = 7.4): 3.3250668
• Log P: 3.439384