{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 861836
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(ncnn1CC)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ncnn1CC
• InChI: InChI=1S/C15H20N4O2/c1-2-19-15(16-11-17-19)9-18-5-6-21-14-4-3-12(10-20)7-13(14)8-18/h3-4,7,11,20H,2,5-6,8-10H2,1H3
• InChIKey: DUZWYLGTEMOYHL-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]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.99146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43892115
• LogD (pH = 7.4): 0.70907944
• Log P: 0.71388453
• 摩尔折射率: 92.6765 cm^3
• 极化性: 30.747974 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: 0.56
• LOG S: -0.77
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4