4-(2-fluorobenzoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 514141
• 分子式: C23H20FNO3
• 平均质量: 377.4082032
• 单一同位素质量: 377.14272173
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)c1c(F)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1F)c1ccccc1C
• InChI: InChI=1S/C23H20FNO3/c1-15-6-2-3-7-18(15)16-12-17-14-25(10-11-28-22(17)21(26)13-16)23(27)19-8-4-5-9-20(19)24/h2-9,12-13,26H,10-11,14H2,1H3
• InChIKey: BRJNNEATWNZLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorobenzoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-fluorobenzoyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-fluorobenzoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6662674
• LogD (pH = 7.4): 4.6638474
• Log P: 4.6662984
• 摩尔折射率: 106.4113 cm^3
• 极化性: 41.181202 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2