[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 850724
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c(nc1C)CC)Cc1sccc1C
• InChI: InChI=1S/C16H25N3OS/c1-5-16-17-13(3)14(18-16)10-19(7-8-20-4)11-15-12(2)6-9-21-15/h6,9H,5,7-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: FWKYERMCWHPJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.463138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22329952
• LogD (pH = 7.4): 2.193686
• Log P: 2.7749448
• 摩尔折射率: 88.6793 cm^3
• 极化性: 33.936947 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: 3.2
• LOG S: -3.17
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8