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

• ChemBase编号: 547029
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(c(nc1)C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnc(n1C)C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-4-5-7-20(15)17-10-18-13-25(8-9-27-22(18)21(26)11-17)14-19-12-23-16(2)24(19)3/h4-7,10-12,26H,8-9,13-14H2,1-3H3
• InChIKey: ZTSCXJBCHIJETI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6854113
• LogD (pH = 7.4): 3.1327786
• Log P: 3.3152728
• 摩尔折射率: 108.0355 cm^3
• 极化性: 42.43638 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.96
• LOG S: -2.52
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3