1-(4-{[4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 423480
• 分子式: C23H25F2N3O3
• 平均质量: 429.4597064
• 单一同位素质量: 429.18639812
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H25F2N3O3/c1-16(29)27-6-4-26(5-7-27)14-17-2-3-22-19(10-17)15-28(8-9-31-22)23(30)18-11-20(24)13-21(25)12-18/h2-3,10-13H,4-9,14-15H2,1H3
• InChIKey: UGSBBNSAQKAJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(3,5-difluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80850714
• LogD (pH = 7.4): 1.8992937
• Log P: 1.9673297
• 摩尔折射率: 113.3334 cm^3
• 极化性: 42.5118 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3