7-(4-methylphenyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 729935
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-14(2)19-12-20(25-24-19)23(28)26-8-9-29-22-18(13-26)10-17(11-21(22)27)16-6-4-15(3)5-7-16/h4-7,10-12,14,27H,8-9,13H2,1-3H3,(H,24,25)
• InChIKey: AKIYMVPHAKTOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methylphenyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.380851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.122518
• LogD (pH = 7.4): 4.118214
• Log P: 4.122674
• 摩尔折射率: 113.5527 cm^3
• 极化性: 43.793938 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.04
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3