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

• ChemBase编号: 652705
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c[nH]c1C)CN(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(Cc1c[nH]c(n1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O2/c1-15-3-5-17(6-4-15)11-24(13-19-10-22-16(2)23-19)12-18-7-8-20-21(9-18)26-14-25-20/h3-10H,11-14H2,1-2H3,(H,22,23)
• InChIKey: BETQXQCOGAOKNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.068392
• LogD (pH = 7.4): 3.381304
• Log P: 3.5863104
• 摩尔折射率: 101.5073 cm^3
• 极化性: 39.369576 Å^3
• 极化表面积: 50.38 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: 3.57
• LOG S: -3.79
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6