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

• ChemBase编号: 395534
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: c12cc(ccc2OCCN(C1)Cc1ccc(C(=O)OC)cc1)C(CCc1ccccc1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C27H29NO4/c1-31-27(30)22-10-7-21(8-11-22)18-28-15-16-32-26-14-12-23(17-24(26)19-28)25(29)13-9-20-5-3-2-4-6-20/h2-8,10-12,14,17,25,29H,9,13,15-16,18-19H2,1H3
• InChIKey: MKNQIMQPEMFXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4742472
• LogD (pH = 7.4): 4.8926554
• Log P: 5.0635166
• 摩尔折射率: 126.1875 cm^3
• 极化性: 48.837776 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.59
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7