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

• ChemBase编号: 605617
• 分子式: C23H22ClNO3
• 平均质量: 395.87868
• 单一同位素质量: 395.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClNO3/c1-27-22-8-3-2-5-17(22)14-25-9-10-28-23-19(15-25)11-18(13-21(23)26)16-6-4-7-20(24)12-16/h2-8,11-13,26H,9-10,14-15H2,1H3
• InChIKey: KJWNGAOGDSQZTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.643045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.720265
• LogD (pH = 7.4): 4.9862647
• Log P: 5.099953
• 摩尔折射率: 112.0926 cm^3
• 极化性: 44.69711 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: 4.33
• LOG S: -4.78
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4