ethyl 4-{[4-(3-chloro-4-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 339181
• 分子式: C24H27ClFN3O4
• 平均质量: 475.9402832
• 单一同位素质量: 475.16741226
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C24H27ClFN3O4/c1-2-32-24(31)28-9-7-27(8-10-28)15-17-3-6-22-19(13-17)16-29(11-12-33-22)23(30)18-4-5-21(26)20(25)14-18/h3-6,13-14H,2,7-12,15-16H2,1H3
• InChIKey: FWDXNFCKSPWHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(3-chloro-4-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(3-chloro-4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(3-chloro-4-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4297526
• LogD (pH = 7.4): 3.360802
• Log P: 3.4047716
• 摩尔折射率: 124.294 cm^3
• 极化性: 47.286896 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3