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

• ChemBase编号: 363575
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(COc2ccccc2)(O)C)cc(c1)OC
• InChI: InChI=1S/C27H31NO5/c1-27(29,19-33-23-7-5-4-6-8-23)22-9-10-26-21(15-22)18-28(11-12-32-26)17-20-13-24(30-2)16-25(14-20)31-3/h4-10,13-16,29H,11-12,17-19H2,1-3H3
• InChIKey: BLGLIRGXIXQMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC传统名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• 别名: 2-[4-(3,5-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): 2.870455
• LogD (pH = 7.4): 4.1094255
• Log P: 4.2116203
• 摩尔折射率: 128.3104 cm^3
• 极化性: 50.200294 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: -4.88
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6