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

• ChemBase编号: 341812
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c1(c(c(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H31NO5/c1-30-25-12-10-21(26(31-2)27(25)32-3)17-28-13-14-33-24-11-9-20(16-22(24)18-28)23(29)15-19-7-5-4-6-8-19/h4-12,16,23,29H,13-15,17-18H2,1-3H3
• InChIKey: YPWQQWXOCMNDLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.112556
• LogD (pH = 7.4): 4.092214
• Log P: 4.1424575
• 摩尔折射率: 128.9508 cm^3
• 极化性: 50.124546 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: 3.87
• LOG S: -4.02
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 5