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

• ChemBase编号: 424838
• 分子式: C20H18ClN3O4
• 平均质量: 399.82762
• 单一同位素质量: 399.09858375
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H18ClN3O4/c21-16-3-1-2-12(7-16)13-6-14-10-24(4-5-28-19(14)17(25)8-13)11-15-9-22-23-18(15)20(26)27/h1-3,6-9,25H,4-5,10-11H2,(H,22,23)(H,26,27)
• InChIKey: YIUISJUMLMWQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.811187
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.91115326
• LogD (pH = 7.4): 0.37962005
• Log P: 0.92515683
• 摩尔折射率: 106.201 cm^3
• 极化性: 41.32587 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: 1.99
• LOG S: -3.81
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 4