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

• ChemBase编号: 580903
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-23-18(20-12-21-23)11-22-6-7-25-19-15(10-22)8-14(9-16(19)24)17-5-4-13(2)26-17/h4-5,8-9,12,24H,3,6-7,10-11H2,1-2H3
• InChIKey: UDKJFDMKMDLGJA-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-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.522507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1138184
• LogD (pH = 7.4): 3.2426844
• Log P: 3.247903
• 摩尔折射率: 114.9239 cm^3
• 极化性: 40.24799 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: 2.74
• LOG S: -3.23
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4