N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 737430
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(ncnn1CC)C(NC(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N5O2/c1-3-22-17(18-12-19-22)13(2)20-16(23)11-21-8-9-24-15-7-5-4-6-14(15)10-21/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,23)
• InChIKey: AKLFLTVXCHPTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.5954075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21548794
• LogD (pH = 7.4): 0.92147166
• Log P: 0.9447153
• 摩尔折射率: 103.158 cm^3
• 极化性: 35.03043 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5