2-{4-[(2,6-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase编号: 363701
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c1(CN2Cc3cc(C(COc4ccccc4)(O)C)ccc3OCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)OC
• InChI: InChI=1S/C27H31NO5/c1-27(29,19-33-22-8-5-4-6-9-22)21-12-13-24-20(16-21)17-28(14-15-32-24)18-23-25(30-2)10-7-11-26(23)31-3/h4-13,16,29H,14-15,17-19H2,1-3H3
• InChIKey: ICBPPIYZLCFWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,6-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC传统名: 2-{4-[(2,6-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• 别名: 2-[4-(2,6-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 13.521014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8459985
• LogD (pH = 7.4): 4.1038957
• Log P: 4.2116203
• 摩尔折射率: 128.3104 cm^3
• 极化性: 50.20072 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.75
• LOG S: -4.97
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6