5-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 596579
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C15H17N3O4/c19-12-9-17(6-7-22-10-12)15(21)13-8-14(20)18(16-13)11-4-2-1-3-5-11/h1-5,8,12,16,19H,6-7,9-10H2
• InChIKey: MMKLURONUYROCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-phenyl-1H-pyrazol-3-one
• 别名: 5-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0070186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.046085
• LogD (pH = 7.4): -1.7037644
• Log P: -0.5059943
• 摩尔折射率: 90.2738 cm^3
• 极化性: 30.120003 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.96
• LOG S: -1.9
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 2