4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,4-oxazepane

• ChemBase编号: 723613
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCCOCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCOCCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-12-14(2)20(18-13)16-6-4-15(5-7-16)17(21)19-8-3-10-22-11-9-19/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: OZHPLSHWCPTJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,4-oxazepane
• IUPAC传统名: 4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1,4-oxazepane
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5281328
• LogD (pH = 7.4): 1.529431
• Log P: 1.5294476
• 摩尔折射率: 86.9726 cm^3
• 极化性: 32.930447 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2