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

• ChemBase编号: 774438
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-3-25-14-18(12-23-25)22(27)24-8-9-28-21-17(13-24)10-16(11-20(21)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3
• InChIKey: GJNXQZSAYMXMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-ethylpyrazole-4-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-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: 9.644231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3082209
• LogD (pH = 7.4): 3.3058136
• Log P: 3.3082645
• 摩尔折射率: 119.8469 cm^3
• 极化性: 41.949905 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3