N-(2-methoxy-5-methylphenyl)-2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 616695
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n(CC(=O)Nc2c(ccc(c2)C)OC)ccn1)c1c(ccs1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1ccnc1c1sccc1C)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-4-5-15(23-3)14(10-12)20-16(22)11-21-8-7-19-18(21)17-13(2)6-9-24-17/h4-10H,11H2,1-3H3,(H,20,22)
• InChIKey: ASJLVIIXEUIFNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.902529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.415415
• LogD (pH = 7.4): 3.6573503
• Log P: 3.6618268
• 摩尔折射率: 106.8085 cm^3
• 极化性: 36.587143 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.19
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5