4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 688581
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3sccc3)c2)O)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccs1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-16(10-21(2)20-13)12-22-5-6-24-19-15(11-22)8-14(9-17(19)23)18-4-3-7-25-18/h3-4,7-10,23H,5-6,11-12H2,1-2H3
• InChIKey: GJEIBSPKZKUWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.517842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8606615
• LogD (pH = 7.4): 2.922982
• Log P: 2.9899578
• 摩尔折射率: 111.2094 cm^3
• 极化性: 39.289005 Å^3
• 极化表面积: 50.52 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: 3.16
• LOG S: -4.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3