1-(4-fluorophenyl)-4-[9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butane-1,4-dione

• ChemBase编号: 438043
• 分子式: C27H26FNO5
• 平均质量: 463.4974432
• 单一同位素质量: 463.17950116
• SMILES: c12c(c(cc(c2)c2c(OC)cccc2)OC)OCCN(C(=O)CCC(=O)c2ccc(cc2)F)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)c1ccccc1OC
• InChI: InChI=1S/C27H26FNO5/c1-32-24-6-4-3-5-22(24)19-15-20-17-29(13-14-34-27(20)25(16-19)33-2)26(31)12-11-23(30)18-7-9-21(28)10-8-18/h3-10,15-16H,11-14,17H2,1-2H3
• InChIKey: NUQXMSJXGFOWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.994026
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8660274
• LogD (pH = 7.4): 3.8660274
• Log P: 3.8660274
• 摩尔折射率: 126.3555 cm^3
• 极化性: 49.648415 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.03
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5