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

• ChemBase编号: 696113
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: n1c([nH]cc1C)CN(Cc1c(cc2c(c1)OCO2)Cl)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C14H16ClN3O2/c1-9-5-16-14(17-9)7-18(2)6-10-3-12-13(4-11(10)15)20-8-19-12/h3-5H,6-8H2,1-2H3,(H,16,17)
• InChIKey: OJJJFKWKXBMCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2283337
• LogD (pH = 7.4): 1.9286271
• Log P: 1.9524604
• 摩尔折射率: 76.6583 cm^3
• 极化性: 29.904177 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.68
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4