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

• ChemBase编号: 511509
• 分子式: C27H28ClNO4
• 平均质量: 465.96852
• 单一同位素质量: 465.17068606
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C)O
• InChI: InChI=1S/C27H28ClNO4/c1-18-4-2-3-5-24(18)19-12-21-16-29(15-20-13-22(28)6-7-25(20)30)9-11-32-27(21)26(14-19)33-23-8-10-31-17-23/h2-7,12-14,23,30H,8-11,15-17H2,1H3
• InChIKey: KOLZXFMFWYHYOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.304677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.671088
• LogD (pH = 7.4): 5.133393
• Log P: 5.163476
• 摩尔折射率: 130.7439 cm^3
• 极化性: 51.931423 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.62
• LOG S: -5.41
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5