1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 444757
• 分子式: C26H26FNO5
• 平均质量: 451.4867432
• 单一同位素质量: 451.17950116
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H26FNO5/c1-30-22-9-6-18(14-23(22)31-2)19-13-20-16-28(10-11-33-26(20)24(15-19)32-3)25(29)12-17-4-7-21(27)8-5-17/h4-9,13-15H,10-12,16H2,1-3H3
• InChIKey: HSQQHHCJYRBLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 7-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)acetyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.963594
• LogD (pH = 7.4): 3.963594
• Log P: 3.963594
• 摩尔折射率: 122.8302 cm^3
• 极化性: 48.42599 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.81
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3