N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 741389
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C14H17N3O3/c1-4-17-8-15-6-11(17)7-16-14(19)13-9(2)5-12(18)20-10(13)3/h5-6,8H,4,7H2,1-3H3,(H,16,19)
• InChIKey: KQUVLDNMONBKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.942306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32637283
• LogD (pH = 7.4): 0.11692287
• Log P: 0.14973205
• 摩尔折射率: 76.0049 cm^3
• 极化性: 28.112392 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.83
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3