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

• ChemBase编号: 343484
• 分子式: C23H25ClFN3O3
• 平均质量: 445.9143032
• 单一同位素质量: 445.15684758
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)F
• InChI: InChI=1S/C23H25ClFN3O3/c1-16(29)27-8-6-26(7-9-27)14-17-2-5-22-18(12-17)15-28(10-11-31-22)23(30)20-13-19(24)3-4-21(20)25/h2-5,12-13H,6-11,14-15H2,1H3
• InChIKey: LNGCPRXRDKXFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(5-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-(5-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-(5-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: 44.698574 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: -2.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3