2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 566873
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N4O3/c1-15-3-5-16(6-4-15)17-9-18-12-26(7-8-29-22(18)20(27)10-17)14-21(28)24-19-11-23-25(2)13-19/h3-6,9-11,13,27H,7-8,12,14H2,1-2H3,(H,24,28)
• InChIKey: JKHPVLZGSPNNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.645019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4742944
• LogD (pH = 7.4): 2.774593
• Log P: 2.7826731
• 摩尔折射率: 124.5185 cm^3
• 极化性: 43.678318 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4