N-(3,4-dimethylphenyl)-3-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}propanamide

• ChemBase编号: 853148
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCC(=O)Nc1cc(c(cc1)C)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13-3-4-15(11-14(13)2)21-18(24)7-9-22-10-8-20-19(22)17-6-5-16(12-23)25-17/h3-6,8,10-11,23H,7,9,12H2,1-2H3,(H,21,24)
• InChIKey: ZQMVMZNBYMYCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-3-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}propanamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-3-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}propanamide
• 别名: N-(3,4-dimethylphenyl)-3-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.641283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4049149
• LogD (pH = 7.4): 2.4910192
• Log P: 2.492261
• 摩尔折射率: 107.2391 cm^3
• 极化性: 36.587444 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.7
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6