N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 755678
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(cnc1)CNC(=O)CCN1OCCCC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C15H26N4O2/c1-13(2)11-18-12-16-9-14(18)10-17-15(20)5-7-19-6-3-4-8-21-19/h9,12-13H,3-8,10-11H2,1-2H3,(H,17,20)
• InChIKey: ORKGJBIXMKUANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.575411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14137338
• LogD (pH = 7.4): 0.30220342
• Log P: 0.33474493
• 摩尔折射率: 82.07 cm^3
• 极化性: 31.865484 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: 1.4
• LOG S: -2.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7