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

• ChemBase编号: 494207
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C26H27NO4/c1-30-26(29)21-9-7-20(8-10-21)17-27-13-14-31-25-12-11-22(16-23(25)18-27)24(28)15-19-5-3-2-4-6-19/h2-12,16,24,28H,13-15,17-18H2,1H3
• InChIKey: BBJRULHHHBMETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0302577
• LogD (pH = 7.4): 4.4482822
• Log P: 4.618948
• 摩尔折射率: 121.5865 cm^3
• 极化性: 46.992065 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6