4-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 785949
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1C(=O)O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O4/c1-13-4-2-3-5-17(13)14-8-15-11-24(6-7-28-20(15)18(25)9-14)12-16-10-22-23-19(16)21(26)27/h2-5,8-10,25H,6-7,11-12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: COZPICWKTZRYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8103948
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.81777996
• LogD (pH = 7.4): 0.30182078
• Log P: 0.8305586
• 摩尔折射率: 106.4374 cm^3
• 极化性: 41.21046 Å^3
• 极化表面积: 98.68 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: 6
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 4