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

• ChemBase编号: 740457
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(cc(o1)CNC(=O)CCn1c(ncc1)C)C(C)C
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)13-8-12(20-17-13)9-16-14(19)4-6-18-7-5-15-11(18)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,16,19)
• InChIKey: HZNSDYYOLKOWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29531452
• LogD (pH = 7.4): 0.4734427
• Log P: 0.717158
• 摩尔折射率: 75.5781 cm^3
• 极化性: 28.531984 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.45
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5