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

• ChemBase编号: 393190
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-2-24-18(21-13-22-24)12-23-6-7-26-19-16(11-23)8-15(9-17(19)25)14-4-3-5-20-10-14/h3-5,8-10,13,25H,2,6-7,11-12H2,1H3
• InChIKey: ABEHKLJFSMLSBI-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-(pyridin-3-yl)-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-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3855072
• LogD (pH = 7.4): 1.6011168
• Log P: 1.607222
• 摩尔折射率: 110.8208 cm^3
• 极化性: 38.93633 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.75
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4