2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 825079
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(cn[nH]1)CNC(=O)CN1Cc2c(OCC1)cccc2)c1sccc1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C19H20N4O2S/c24-18(13-23-7-8-25-16-5-2-1-4-14(16)12-23)20-10-15-11-21-22-19(15)17-6-3-9-26-17/h1-6,9,11H,7-8,10,12-13H2,(H,20,24)(H,21,22)
• InChIKey: QWBBZDAWRXBJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.562597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0114821
• LogD (pH = 7.4): 1.818892
• Log P: 1.8531947
• 摩尔折射率: 102.102 cm^3
• 极化性: 40.057816 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5