7-(3-chlorophenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 845843
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cn(nc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cnn(c1)C
• InChI: InChI=1S/C20H20ClN3O2/c1-23-11-14(10-22-23)12-24-5-6-26-20-17(13-24)7-16(9-19(20)25)15-3-2-4-18(21)8-15/h2-4,7-11,25H,5-6,12-13H2,1H3
• InChIKey: IFOZTFBAZMKWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.539557
• LogD (pH = 7.4): 3.6168497
• Log P: 3.6854842
• 摩尔折射率: 114.5328 cm^3
• 极化性: 40.733955 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.9
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3