[2-(1H-imidazol-4-yl)ethyl]({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 734441
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(c[nH]c1)CCNCc1cc(c(OC(C)C)cc1)CC=C
• Canonical SMILES: C=CCc1cc(CNCCc2c[nH]cn2)ccc1OC(C)C
• InChI: InChI=1S/C18H25N3O/c1-4-5-16-10-15(6-7-18(16)22-14(2)3)11-19-9-8-17-12-20-13-21-17/h4,6-7,10,12-14,19H,1,5,8-9,11H2,2-3H3,(H,20,21)
• InChIKey: IKUCVCIGMIVTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-4-yl)ethyl]({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [2-(1H-imidazol-4-yl)ethyl]({[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl})amine
• 别名: (3-allyl-4-isopropoxybenzyl)[2-(1H-imidazol-4-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 14.453797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59123594
• LogD (pH = 7.4): 1.0692636
• Log P: 3.1703649
• 摩尔折射率: 90.9685 cm^3
• 极化性: 35.208843 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -2.97
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 9