4-(4-methyl-1H-imidazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 687113
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]cnc1C)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-13-5-3-4-6-17(13)15-9-16-11-24(7-8-27-20(16)18(25)10-15)21(26)19-14(2)22-12-23-19/h3-6,9-10,12,25H,7-8,11H2,1-2H3,(H,22,23)
• InChIKey: YSBRNKDBNQNZAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.621449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3263295
• LogD (pH = 7.4): 2.4519558
• Log P: 2.456498
• 摩尔折射率: 103.6187 cm^3
• 极化性: 40.119106 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.65
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2