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

• ChemBase编号: 430285
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c1(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)OC
• InChI: InChI=1S/C26H29NO4/c1-29-25-9-6-10-26(30-2)22(25)18-27-13-14-31-24-12-11-20(16-21(24)17-27)23(28)15-19-7-4-3-5-8-19/h3-12,16,23,28H,13-15,17-18H2,1-2H3
• InChIKey: DXVDIAXYHIWCGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.89993
• LogD (pH = 7.4): 4.184158
• Log P: 4.3001285
• 摩尔折射率: 122.4876 cm^3
• 极化性: 47.611702 Å^3
• 极化表面积: 51.16 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: 4.58
• LOG S: -4.49
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5