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

• ChemBase编号: 439598
• 分子式: C25H25ClFN5O2
• 平均质量: 481.9497032
• 单一同位素质量: 481.16808097
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C25H25ClFN5O2/c26-22-15-20(27)3-4-21(22)24(33)32-12-13-34-23-5-2-18(14-19(23)17-32)16-30-8-10-31(11-9-30)25-28-6-1-7-29-25/h1-7,14-15H,8-13,16-17H2
• InChIKey: XQLKDTHRWMYJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorobenzoyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-chloro-4-fluorobenzoyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-chloro-4-fluorobenzoyl)-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.243582
• LogD (pH = 7.4): 3.6721246
• Log P: 3.848174
• 摩尔折射率: 130.7594 cm^3
• 极化性: 48.757088 Å^3
• 极化表面积: 61.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.69
• 极化表面积: 61.8 Å^2