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

• ChemBase编号: 576501
• 分子式: C28H27N3O3
• 平均质量: 453.53228
• 单一同位素质量: 453.20524174
• SMILES: c1(C(=O)N2Cc3cc(ccc3OCC2)C(CCc2ccccc2)O)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C28H27N3O3/c32-26(13-11-20-7-3-1-4-8-20)22-12-14-27-23(17-22)19-31(15-16-34-27)28(33)25-18-24(29-30-25)21-9-5-2-6-10-21/h1-10,12,14,17-18,26,32H,11,13,15-16,19H2,(H,29,30)
• InChIKey: DNFYWVRQRKVMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[4-(5-phenyl-2H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• 别名: 3-phenyl-1-{4-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-propanol

理论计算性质

JChem

• Acid pKa: 9.369678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6738205
• LogD (pH = 7.4): 4.669378
• Log P: 4.6738963
• 摩尔折射率: 132.8204 cm^3
• 极化性: 51.66224 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.85
• LOG S: -7.02
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6