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

• ChemBase编号: 821503
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c1(c(n(nc1)CC)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-3-26-15(2)19(12-24-26)14-25-7-8-28-22-18(13-25)9-17(11-21(22)27)16-5-4-6-20(23)10-16/h4-6,9-12,27H,3,7-8,13-14H2,1-2H3
• InChIKey: BIAFPDVPYYOJOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9224446
• LogD (pH = 7.4): 4.141736
• Log P: 4.2418537
• 摩尔折射率: 124.4311 cm^3
• 极化性: 44.340797 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
• Acid pKa: 9.642902
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.35
• LOG S: -3.95
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4