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

• ChemBase编号: 776704
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(nnc1)CCNC(=O)CN1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N5O2/c1-2-22-13-19-20-16(22)7-8-18-17(23)12-21-9-10-24-15-6-4-3-5-14(15)11-21/h3-6,13H,2,7-12H2,1H3,(H,18,23)
• InChIKey: QDWTYJHVJNWISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88753957
• LogD (pH = 7.4): -0.020444185
• Log P: 0.016377777
• 摩尔折射率: 93.3537 cm^3
• 极化性: 35.040295 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6