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

• ChemBase编号: 479419
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C27H29NO5/c1-27(30,19-33-24-6-4-3-5-7-24)23-12-13-25-22(16-23)18-28(14-15-32-25)17-20-8-10-21(11-9-20)26(29)31-2/h3-13,16,30H,14-15,17-19H2,1-2H3
• InChIKey: CDPDKPRMEHFQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.71
• LOG S: -5.59
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 127.4093 cm^3
• 极化性: 49.58267 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.521014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0005317
• LogD (pH = 7.4): 4.378708
• Log P: 4.53044