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

• ChemBase编号: 330717
• 分子式: C28H33NO5
• 平均质量: 463.56532
• 单一同位素质量: 463.23587316
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)OC
• InChI: InChI=1S/C28H33NO5/c1-31-26-17-28(33-3)27(32-2)16-23(26)19-29-13-14-34-25-12-10-21(15-22(25)18-29)24(30)11-9-20-7-5-4-6-8-20/h4-8,10,12,15-17,24,30H,9,11,13-14,18-19H2,1-3H3
• InChIKey: ROWZQHHFTVATCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5853417
• LogD (pH = 7.4): 4.5400963
• Log P: 4.587026
• 摩尔折射率: 133.5518 cm^3
• 极化性: 51.966747 Å^3
• 极化表面积: 60.39 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: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.01
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6