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

• ChemBase编号: 484251
• 分子式: C27H26FNO5
• 平均质量: 463.4974432
• 单一同位素质量: 463.17950116
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)CCC(=O)c2ccc(cc2)F)C1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H26FNO5/c1-32-23-5-3-4-19(15-23)20-14-21-17-29(12-13-34-27(21)25(16-20)33-2)26(31)11-10-24(30)18-6-8-22(28)9-7-18/h3-9,14-16H,10-13,17H2,1-2H3
• InChIKey: YDAUYRIMHBCNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(3-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-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(3-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: 49.645798 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: 4.8
• LOG S: -4.84
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5