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

• ChemBase编号: 571904
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-3-25-9-8-23-21(25)15-24-10-11-27-22-18(14-24)12-17(13-20(22)26)19-7-5-4-6-16(19)2/h4-9,12-13,26H,3,10-11,14-15H2,1-2H3
• InChIKey: NUPXHEHFPFZULR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0265923
• LogD (pH = 7.4): 3.6743233
• Log P: 3.7021813
• 摩尔折射率: 107.7929 cm^3
• 极化性: 42.516865 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: 3.39
• LOG S: -3.74
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4