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

• ChemBase编号: 362490
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1noc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)8-15-9-14(20-23-15)10-19-17(22)13(5)21-7-6-18-16(21)12(3)4/h6-7,9,11-13H,8,10H2,1-5H3,(H,19,22)
• InChIKey: XFLPNXRWLLWCAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.164274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5819802
• LogD (pH = 7.4): 2.4000556
• Log P: 2.5326817
• 摩尔折射率: 89.2047 cm^3
• 极化性: 34.038418 Å^3
• 极化表面积: 72.95 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: 1.59
• LOG S: -2.88
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7