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

• ChemBase编号: 723216
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O3/c1-3-10-26-20(8-9-24-26)23(28)25-11-12-29-22-19(15-25)13-18(14-21(22)27)17-6-4-16(2)5-7-17/h4-9,13-14,27H,3,10-12,15H2,1-2H3
• InChIKey: JWZWFAIAAXSZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7507439
• LogD (pH = 7.4): 3.7483733
• Log P: 3.7507882
• 摩尔折射率: 124.2484 cm^3
• 极化性: 43.793938 Å^3
• 极化表面积: 67.59 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: 1.9
• LOG S: -3.68
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4