2-(2,4-dimethoxy-3-methylphenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole

• ChemBase编号: 854569
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(nc(c(o1)C)Cn1cncc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1cncc1
• InChI: InChI=1S/C17H19N3O3/c1-11-15(21-3)6-5-13(16(11)22-4)17-19-14(12(2)23-17)9-20-8-7-18-10-20/h5-8,10H,9H2,1-4H3
• InChIKey: ZHTBCCGFKSKHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-4-(imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7221256
• LogD (pH = 7.4): 2.186725
• Log P: 2.2486987
• 摩尔折射率: 96.9282 cm^3
• 极化性: 33.326107 Å^3
• 极化表面积: 62.31 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: 0
• Log P: 2.3
• LOG S: -3.45
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5