2-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 450346
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C13H19N3O3/c1-4-9-6-10(19-16-9)7-14-13(17)12-8(3)15-11(5-2)18-12/h10H,4-7H2,1-3H3,(H,14,17)
• InChIKey: NRMMXOKUJKDRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88308364
• LogD (pH = 7.4): 0.8852378
• Log P: 0.88526547
• 摩尔折射率: 69.2463 cm^3
• 极化性: 26.338694 Å^3
• 极化表面积: 76.72 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: 1
• Log P: 0.81
• LOG S: -1.83
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5