4-{3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 369291
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCN(C=O)CCC1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H28FN3O3/c25-21-8-3-2-7-20(21)23-17-27(16-19-6-1-4-9-22(19)31-23)13-10-24(30)28-12-5-11-26(18-29)14-15-28/h1-4,6-9,18,23H,5,10-17H2
• InChIKey: GUQNWUOOFBJVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5115025
• LogD (pH = 7.4): 1.2523515
• Log P: 1.953069
• 摩尔折射率: 116.6899 cm^3
• 极化性: 44.842106 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.1
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4