4-(1H-imidazol-2-ylmethyl)-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 622980
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-14-2-4-15(5-3-14)16-10-17-12-23(13-19-21-6-7-22-19)8-9-25-20(17)18(24)11-16/h2-7,10-11,24H,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: MCOBCUXLDJKSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4232366
• LogD (pH = 7.4): 3.0892117
• Log P: 3.1216974
• 摩尔折射率: 98.1476 cm^3
• 极化性: 38.90831 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: 2.62
• LOG S: -2.88
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3