N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 434808
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C)Cc1nc[nH]c1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)Cc1c[nH]cn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-15-2-4-16(5-3-15)11-24(21(25)9-18-10-22-13-23-18)12-17-6-7-19-20(8-17)27-14-26-19/h2-8,10,13H,9,11-12,14H2,1H3,(H,22,23)
• InChIKey: ZUQSLTPVAORPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3875759
• LogD (pH = 7.4): 3.0675962
• Log P: 3.104385
• 摩尔折射率: 101.5973 cm^3
• 极化性: 39.12605 Å^3
• 极化表面积: 67.45 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: 2.98
• LOG S: -4.39
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6