2-(3-methoxyphenyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 348986
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)Cc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H21N3O2/c1-15-21-10-11-23(15)18-8-6-16(7-9-18)14-22-20(24)13-17-4-3-5-19(12-17)25-2/h3-12H,13-14H2,1-2H3,(H,22,24)
• InChIKey: LGLAWOGPKLBGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-methoxyphenyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.422025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5285715
• LogD (pH = 7.4): 2.346541
• Log P: 2.4807587
• 摩尔折射率: 107.5494 cm^3
• 极化性: 38.024727 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.64
• LOG S: -4.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5