[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(2-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 379471
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1[nH]c(nc1C)CC)Cc1ccccc1OC
• InChI: InChI=1S/C18H25N3O/c1-5-11-21(12-15-9-7-8-10-17(15)22-4)13-16-14(3)19-18(6-2)20-16/h5,7-10H,1,6,11-13H2,2-4H3,(H,19,20)
• InChIKey: GYOUCLYBJXLQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(2-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(2-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(2-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.462926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2506802
• LogD (pH = 7.4): 2.7821453
• Log P: 2.969196
• 摩尔折射率: 91.3306 cm^3
• 极化性: 35.130596 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.18
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8