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

• ChemBase编号: 376141
• 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)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-5-3-4-6-18(14)15-9-16-13-24(7-8-27-20(16)19(25)10-15)21(26)17-11-22-23(2)12-17/h3-6,9-12,25H,7-8,13H2,1-2H3
• InChIKey: MNRUNRGLOYTEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazole-4-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(1-methylpyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): 2.951412
• LogD (pH = 7.4): 2.9490056
• Log P: 2.9514565
• 摩尔折射率: 115.0983 cm^3
• 极化性: 40.107254 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: 1.46
• LOG S: -3.1
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2