1-phenoxy-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase编号: 480858
• 分子式: C28H33NO6
• 平均质量: 479.56472
• 单一同位素质量: 479.23078778
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(COc2ccccc2)(O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H33NO6/c1-28(30,19-35-23-8-6-5-7-9-23)22-10-11-24-21(16-22)18-29(12-13-34-24)17-20-14-25(31-2)27(33-4)26(15-20)32-3/h5-11,14-16,30H,12-13,17-19H2,1-4H3
• InChIKey: PBUXKUSGVQXZRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.521014
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9276714
• LogD (pH = 7.4): 3.9908452
• Log P: 4.0539494
• 摩尔折射率: 134.7736 cm^3
• 极化性: 52.719593 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.06
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 6