4-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 859930
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C24H25NO3/c1-17-5-3-4-6-22(17)19-13-20-16-25(11-12-28-24(20)23(26)14-19)15-18-7-9-21(27-2)10-8-18/h3-10,13-14,26H,11-12,15-16H2,1-2H3
• InChIKey: CKPSZUZIUNYYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(4-methoxybenzyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.647208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4553096
• LogD (pH = 7.4): 4.847326
• Log P: 5.00933
• 摩尔折射率: 112.329 cm^3
• 极化性: 44.644836 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: 4.22
• LOG S: -4.53
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4