2-methoxy-4-[(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 451105
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H23NO3/c1-26-22-13-17(11-12-20(22)25)14-24-15-19-9-5-6-10-21(19)27-23(16-24)18-7-3-2-4-8-18/h2-13,23,25H,14-16H2,1H3
• InChIKey: KRKHXHSVAYOIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-4-[(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 2-methoxy-4-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.931975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4260871
• LogD (pH = 7.4): 4.1374316
• Log P: 4.632923
• 摩尔折射率: 106.4344 cm^3
• 极化性: 41.486755 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.97
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3