4-(3-ethyl-1H-pyrazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 835251
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-3-17-12-19(24-23-17)22(27)25-8-9-28-21-16(13-25)10-15(11-20(21)26)18-7-5-4-6-14(18)2/h4-7,10-12,26H,3,8-9,13H2,1-2H3,(H,23,24)
• InChIKey: ZGBSRDYNFNFYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.404802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.579507
• LogD (pH = 7.4): 3.5754633
• Log P: 3.5796876
• 摩尔折射率: 108.9782 cm^3
• 极化性: 41.951893 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: 1.98
• LOG S: -3.64
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3