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

• ChemBase编号: 792623
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)n(ncc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccnn1C)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-5-3-4-6-17(14)15-11-16-13-24(9-10-27-20(16)19(25)12-15)21(26)18-7-8-22-23(18)2/h3-8,11-12,25H,9-10,13H2,1-2H3
• InChIKey: PWDKLANRKXHFSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.871412
• LogD (pH = 7.4): 2.8690066
• Log P: 2.8714578
• 摩尔折射率: 114.9758 cm^3
• 极化性: 40.10889 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2