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

• ChemBase编号: 746514
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-2-25-13-15(11-23-25)12-24-6-7-27-21-18(14-24)8-17(10-20(21)26)16-4-3-5-19(22)9-16/h3-5,8-11,13,26H,2,6-7,12,14H2,1H3
• InChIKey: QASPNPRXFBKVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.94386
• LogD (pH = 7.4): 3.9805849
• Log P: 4.042292
• 摩尔折射率: 119.2814 cm^3
• 极化性: 42.577026 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4