[2-(2-ethoxyphenoxy)ethyl][(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase编号: 778128
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1([nH]c(nc1C)CC)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C18H27N3O2/c1-5-18-19-14(3)15(20-18)13-21(4)11-12-23-17-10-8-7-9-16(17)22-6-2/h7-10H,5-6,11-13H2,1-4H3,(H,19,20)
• InChIKey: GAADLOYXHLEOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-ethoxyphenoxy)ethyl][(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC传统名: [2-(2-ethoxyphenoxy)ethyl][(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]methylamine
• 别名: 2-(2-ethoxyphenoxy)-N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.463659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019519398
• LogD (pH = 7.4): 1.9690847
• Log P: 2.5143306
• 摩尔折射率: 92.8561 cm^3
• 极化性: 36.03534 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.18
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 9