methyl[(5-methylfuran-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 579933
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(n(ccn1)C(C)C)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1nccn1C(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C14H21N3O/c1-11(2)17-8-7-15-14(17)10-16(4)9-13-6-5-12(3)18-13/h5-8,11H,9-10H2,1-4H3
• InChIKey: IPBDTWWJLNFSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropylimidazol-2-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-imidazol-2-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.88521004
• LogD (pH = 7.4): 1.8053181
• Log P: 1.8506792
• 摩尔折射率: 73.0998 cm^3
• 极化性: 27.854177 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.08
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5