4-chloro-2-{[9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 460553
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(Cl)ccc1O)c1ccccc1C
• InChI: InChI=1S/C24H24ClNO3/c1-16-5-3-4-6-21(16)17-11-19-15-26(9-10-29-24(19)23(13-17)28-2)14-18-12-20(25)7-8-22(18)27/h3-8,11-13,27H,9-10,14-15H2,1-2H3
• InChIKey: FHNMYZIXULGVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-chloro-2-{[9-methoxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.306155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7647827
• LogD (pH = 7.4): 5.2294555
• Log P: 5.2609115
• 摩尔折射率: 117.1338 cm^3
• 极化性: 46.455303 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.87
• LOG S: -5.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3