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

• ChemBase编号: 759723
• 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)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-3-25-14-17(12-23-25)13-24-8-9-27-22-19(15-24)10-18(11-21(22)26)20-7-5-4-6-16(20)2/h4-7,10-12,14,26H,3,8-9,13,15H2,1-2H3
• InChIKey: LWCXCMLECJJCDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.819039
• LogD (pH = 7.4): 3.8850615
• Log P: 3.951669
• 摩尔折射率: 119.5178 cm^3
• 极化性: 42.509132 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.79
• LOG S: -3.23
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4