N-[1-(1H-imidazol-2-yl)ethyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 612963
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H20N4O4/c1-11-4-5-14(15(8-11)24-3)25-10-16-22-13(9-26-16)18(23)21-12(2)17-19-6-7-20-17/h4-9,12H,10H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: FQRBOMQCMVGHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.07854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0235245
• LogD (pH = 7.4): 1.5975522
• Log P: 1.6189561
• 摩尔折射率: 93.666 cm^3
• 极化性: 35.695324 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7