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

• ChemBase编号: 653828
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-3-5-15(6-4-14)16-9-17-12-25(7-8-29-21(17)19(26)10-16)13-18-11-23-24-20(18)22(27)28-2/h3-6,9-11,26H,7-8,12-13H2,1-2H3,(H,23,24)
• InChIKey: SVGHXRVOGMOBEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.481748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.264765
• LogD (pH = 7.4): 3.6488712
• Log P: 3.6605122
• 摩尔折射率: 111.2065 cm^3
• 极化性: 43.306435 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.92
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5