(2-chloro-6-fluorophenyl)(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 433764
• 分子式: C25H22ClFN4O2
• 平均质量: 464.9191832
• 单一同位素质量: 464.14153186
• SMILES: n1(c(CN2Cc3cc(C(c4c(Cl)cccc4F)O)ccc3OCC2)ccc1)c1ncccn1
• Canonical SMILES: Fc1cccc(c1C(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)O)Cl
• InChI: InChI=1S/C25H22ClFN4O2/c26-20-5-1-6-21(27)23(20)24(32)17-7-8-22-18(14-17)15-30(12-13-33-22)16-19-4-2-11-31(19)25-28-9-3-10-29-25/h1-11,14,24,32H,12-13,15-16H2
• InChIKey: AYVRCBQQKMPMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-6-fluorophenyl)(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (2-chloro-6-fluorophenyl)(4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (2-chloro-6-fluorophenyl)(4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.172625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3724246
• LogD (pH = 7.4): 4.608871
• Log P: 4.710352
• 摩尔折射率: 136.0676 cm^3
• 极化性: 47.87146 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.88
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5