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

• ChemBase编号: 504185
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H18N4O4/c24-16-7-13(12-2-1-3-20-8-12)6-14-10-23(4-5-27-18(14)16)11-15-9-21-22-17(15)19(25)26/h1-3,6-9,24H,4-5,10-11H2,(H,21,22)(H,25,26)
• InChIKey: CCSMEGGNNPLWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.80809
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.8261528
• LogD (pH = 7.4): -1.3850247
• Log P: -0.8490515
• 摩尔折射率: 99.2393 cm^3
• 极化性: 38.55961 Å^3
• 极化表面积: 111.57 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: 7
• 质子供体: 3
• Log P: 0.13
• LOG S: -1.98
• 极化表面积: 111.57 Å^2
• 可自由旋转的化学键: 4