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

• ChemBase编号: 641000
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c([nH]cc1)CN(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(Cc1ncc[nH]1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O2/c1-15-2-4-16(5-3-15)11-23(13-20-21-8-9-22-20)12-17-6-7-18-19(10-17)25-14-24-18/h2-10H,11-14H2,1H3,(H,21,22)
• InChIKey: ACPQYENQLLEQLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4559662
• LogD (pH = 7.4): 3.3905861
• Log P: 3.45494
• 摩尔折射率: 96.9158 cm^3
• 极化性: 37.605278 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: 3.31
• LOG S: -3.46
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6