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

• ChemBase编号: 419979
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nc([nH]c1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c[nH]c(n1)C)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-14-5-3-4-6-19(14)16-9-17-12-24(13-18-11-22-15(2)23-18)7-8-26-21(17)20(25)10-16/h3-6,9-11,25H,7-8,12-13H2,1-2H3,(H,22,23)
• InChIKey: KXCUCRPIEVHBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9220448
• LogD (pH = 7.4): 3.1365871
• Log P: 3.2530675
• 摩尔折射率: 102.7391 cm^3
• 极化性: 40.674114 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.21
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3