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

• ChemBase编号: 557182
• 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)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-3-19-18(12-23-24-19)22(27)25-8-9-28-21-16(13-25)10-15(11-20(21)26)17-7-5-4-6-14(17)2/h4-7,10-12,26H,3,8-9,13H2,1-2H3,(H,23,24)
• InChIKey: CHMVRLFUFSLFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6594977
• LogD (pH = 7.4): 3.657199
• Log P: 3.6596866
• 摩尔折射率: 109.1007 cm^3
• 极化性: 41.95045 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: 2.6
• LOG S: -4.17
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3