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

• ChemBase编号: 680315
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-3-25-20(22-14-23-25)13-24-8-9-27-21-17(12-24)10-16(11-19(21)26)18-7-5-4-6-15(18)2/h4-7,10-11,14,26H,3,8-9,12-13H2,1-2H3
• InChIKey: YVYLXCBICYBAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-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: 9.645644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1396065
• LogD (pH = 7.4): 3.3327053
• Log P: 3.3383157
• 摩尔折射率: 118.0189 cm^3
• 极化性: 41.60755 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.33
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4