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

• ChemBase编号: 324344
• 分子式: C25H26ClNO5
• 平均质量: 455.93064
• 单一同位素质量: 455.14995062
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(Cl)ccc1O)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H26ClNO5/c1-29-22-6-4-5-20(25(22)31-3)16-11-18-15-27(9-10-32-24(18)23(13-16)30-2)14-17-12-19(26)7-8-21(17)28/h4-8,11-13,28H,9-10,14-15H2,1-3H3
• InChIKey: XLULNDIEXSCYOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.282843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0221994
• LogD (pH = 7.4): 4.444513
• Log P: 4.453257
• 摩尔折射率: 125.019 cm^3
• 极化性: 49.714584 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.69
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3