4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 487363
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H24N4O3/c1-13(2)9-14-10-16(24-19-14)17(22)20-6-4-8-23-15(11-20)12-21-7-3-5-18-21/h3,5,7,10,13,15H,4,6,8-9,11-12H2,1-2H3
• InChIKey: FCNLNZLSBZNPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-isobutyl-5-isoxazolyl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2499561
• LogD (pH = 7.4): 1.2500842
• Log P: 1.2500858
• 摩尔折射率: 101.2198 cm^3
• 极化性: 33.910652 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.9
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5