4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole

• ChemBase编号: 475882
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c2n(ccn2)CCc2cc(c(cc2)OC)OC)nc(oc1)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1ccnc1c1coc(n1)C
• InChI: InChI=1S/C17H19N3O3/c1-12-19-14(11-23-12)17-18-7-9-20(17)8-6-13-4-5-15(21-2)16(10-13)22-3/h4-5,7,9-11H,6,8H2,1-3H3
• InChIKey: DNUYNXDRVJEVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole
• IUPAC传统名: 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]imidazol-2-yl}-2-methyl-1,3-oxazole
• 别名: 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-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): 2.1665876
• LogD (pH = 7.4): 2.2506127
• Log P: 2.2518203
• 摩尔折射率: 96.0832 cm^3
• 极化性: 33.328125 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.35
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6