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

• ChemBase编号: 582685
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CCn1c(ncc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)CCn1ccnc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-3-5-18(6-4-16)19-13-20-15-24(9-10-25-8-7-23-17(25)2)11-12-27-22(20)21(26)14-19/h3-8,13-14,26H,9-12,15H2,1-2H3
• InChIKey: SGGFMIJOJQEPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.657705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0355923
• LogD (pH = 7.4): 3.0039155
• Log P: 3.4725194
• 摩尔折射率: 107.6344 cm^3
• 极化性: 42.4388 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: 2.88
• LOG S: -3.3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4