4-(1-ethyl-1H-pyrazole-3-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 642581
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nn(cc1)CC)C(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-2-24-7-5-17(22-24)20(26)23-8-9-27-19-16(13-23)10-15(11-18(19)25)14-4-3-6-21-12-14/h3-7,10-12,25H,2,8-9,13H2,1H3
• InChIKey: SMDCZVWRALGNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-3-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-ethylpyrazole-3-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9036151
• LogD (pH = 7.4): 1.9595016
• Log P: 1.9630212
• 摩尔折射率: 112.2768 cm^3
• 极化性: 39.293938 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.84
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3