methyl[(4-methyl-1H-imidazol-2-yl)methyl][(5-propylfuran-2-yl)methyl]amine

• ChemBase编号: 687485
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: n1c([nH]cc1C)CN(Cc1oc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(o1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H21N3O/c1-4-5-12-6-7-13(18-12)9-17(3)10-14-15-8-11(2)16-14/h6-8H,4-5,9-10H2,1-3H3,(H,15,16)
• InChIKey: FVHUSDQJUKWRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(5-propylfuran-2-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(5-propylfuran-2-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[(5-propyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8985135
• LogD (pH = 7.4): 1.9034132
• Log P: 1.9520813
• 摩尔折射率: 72.7522 cm^3
• 极化性: 27.858799 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.43
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6