N-(2,5-dimethylphenyl)-3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 726736
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C19H21N3OS/c1-13-4-5-14(2)16(12-13)21-17(23)6-9-22-10-8-20-19(22)18-15(3)7-11-24-18/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,21,23)
• InChIKey: LJQSQDVXTCYZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[2-(3-methylthiophen-2-yl)imidazol-1-yl]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.289524
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.296935
• LogD (pH = 7.4): 4.564766
• Log P: 4.5699325
• 摩尔折射率: 110.0859 cm^3
• 极化性: 37.674503 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.8
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5