N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 401934
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(cncc1)CC(NC(=O)CCN1OCCCC1)C(C)C
• Canonical SMILES: O=C(NC(C(C)C)Cn1cncc1)CCN1CCCCO1
• InChI: InChI=1S/C15H26N4O2/c1-13(2)14(11-18-9-6-16-12-18)17-15(20)5-8-19-7-3-4-10-21-19/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3,(H,17,20)
• InChIKey: QPRIVOZMUMECMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.637978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.019695994
• LogD (pH = 7.4): 0.48466492
• Log P: 0.55175865
• 摩尔折射率: 81.3391 cm^3
• 极化性: 31.947388 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7