4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 522647
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-3-18-12-19(24-23-18)14-25-8-9-27-22-17(13-25)10-16(11-21(22)26)20-7-5-4-6-15(20)2/h4-7,10-12,26H,3,8-9,13-14H2,1-2H3,(H,23,24)
• InChIKey: VDFCXKCDPIUHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.485879
• LogD (pH = 7.4): 4.196854
• Log P: 4.223092
• 摩尔折射率: 108.6491 cm^3
• 极化性: 42.510162 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.75
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4