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

• ChemBase编号: 829210
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C18H20N4O3/c1-3-22-10-9-19-16(22)11-21(2)18(23)15-12-25-17(20-15)13-24-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3
• InChIKey: OPCCNXMWWDNUMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9643274
• LogD (pH = 7.4): 1.481945
• Log P: 1.4986018
• 摩尔折射率: 92.2097 cm^3
• 极化性: 34.981544 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 0.93
• LOG S: -2.97
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6