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

• ChemBase编号: 452968
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-2-7-26-8-6-24-21(26)15-25-9-10-28-22-18(14-25)11-17(13-20(22)27)16-4-3-5-19(23)12-16/h3-6,8,11-13,27H,2,7,9-10,14-15H2,1H3
• InChIKey: DMYLSEUWPQJSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6617103
• LogD (pH = 7.4): 4.2890058
• Log P: 4.315327
• 摩尔折射率: 112.0805 cm^3
• 极化性: 44.428127 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.53
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5