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

• ChemBase编号: 559333
• 分子式: C23H25ClFN3O3
• 平均质量: 445.9143032
• 单一同位素质量: 445.15684758
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C23H25ClFN3O3/c1-16(29)27-9-7-26(8-10-27)14-17-5-6-21-18(13-17)15-28(11-12-31-21)23(30)19-3-2-4-20(24)22(19)25/h2-6,13H,7-12,14-15H2,1H3
• InChIKey: LWUNEZJBGLYJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(3-chloro-2-fluorobenzoyl)-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-chloro-2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(3-chloro-2-fluorobenzoyl)-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): 1.2698499
• LogD (pH = 7.4): 2.3606365
• Log P: 2.4286726
• 摩尔折射率: 117.9218 cm^3
• 极化性: 44.728584 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: 3.09
• LOG S: -2.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3