1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 639743
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C2CN(C(=O)CN3Cc4c(OCC3)cccc4)CCC2)c(cn[nH]1)CC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-16-12-22-23-21(16)18-7-5-9-25(14-18)20(26)15-24-10-11-27-19-8-4-3-6-17(19)13-24/h3-4,6,8,12,18H,2,5,7,9-11,13-15H2,1H3,(H,22,23)
• InChIKey: DYRWNJXPMCBUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 4-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.256261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0058972
• LogD (pH = 7.4): 2.0593686
• Log P: 2.1208065
• 摩尔折射率: 106.766 cm^3
• 极化性: 40.699642 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4