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

• ChemBase编号: 315151
• 分子式: C26H23ClFN3O2
• 平均质量: 463.9311232
• 单一同位素质量: 463.14628289
• SMILES: n1(ncc(c1)CN1Cc2cc(C(c3c(Cl)cccc3F)O)ccc2OCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1C(c1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccccc1)O)Cl
• InChI: InChI=1S/C26H23ClFN3O2/c27-22-7-4-8-23(28)25(22)26(32)19-9-10-24-20(13-19)17-30(11-12-33-24)15-18-14-29-31(16-18)21-5-2-1-3-6-21/h1-10,13-14,16,26,32H,11-12,15,17H2
• InChIKey: PEHRSFNITLDCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.172626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.91165
• LogD (pH = 7.4): 5.0761557
• Log P: 5.159375
• 摩尔折射率: 128.1891 cm^3
• 极化性: 49.39755 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.99
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5