(2-chloro-6-fluorophenyl)[4-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 540900
• 分子式: C26H20ClFN2O4
• 平均质量: 478.8994032
• 单一同位素质量: 478.10956303
• SMILES: c1(C(=O)N2Cc3cc(C(c4c(Cl)cccc4F)O)ccc3OCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O
• InChI: InChI=1S/C26H20ClFN2O4/c27-19-7-4-8-20(28)24(19)25(31)17-9-10-22-18(13-17)15-30(11-12-33-22)26(32)23-14-21(29-34-23)16-5-2-1-3-6-16/h1-10,13-14,25,31H,11-12,15H2
• InChIKey: TUQBPUKSKXRLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-6-fluorophenyl)[4-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: (2-chloro-6-fluorophenyl)[4-(3-phenyl-1,2-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: (2-chloro-6-fluorophenyl){4-[(3-phenyl-5-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.172334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.747774
• LogD (pH = 7.4): 4.7477736
• Log P: 4.7477746
• 摩尔折射率: 126.2402 cm^3
• 极化性: 48.761993 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.27
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4