7-(4-methylphenyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 693809
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-15(2)26-14-20(12-24-26)23(28)25-8-9-29-22-19(13-25)10-18(11-21(22)27)17-6-4-16(3)5-7-17/h4-7,10-12,14-15,27H,8-9,13H2,1-3H3
• InChIKey: FSJFZZSJIAXGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.724797
• LogD (pH = 7.4): 3.7224247
• Log P: 3.7248397
• 摩尔折射率: 124.2657 cm^3
• 极化性: 43.792133 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: 2.34
• LOG S: -4.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3