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

• ChemBase编号: 853229
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H24ClN3O2/c1-3-21-24-14(2)19(25-21)13-26-7-8-28-22-17(12-26)9-16(11-20(22)27)15-5-4-6-18(23)10-15/h4-6,9-11,27H,3,7-8,12-13H2,1-2H3,(H,24,25)
• InChIKey: GTQSBPSEXGNNFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.35369 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.643257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.13958
• LogD (pH = 7.4): 3.8493087
• Log P: 4.014126
• 摩尔折射率: 112.1208 cm^3

Provided by Chembridge

• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.49