(2-methoxyethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 461401
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1nccn1CCOC
• InChI: InChI=1S/C16H25N3O2S/c1-14-4-11-22-15(14)12-18(7-9-20-2)13-16-17-5-6-19(16)8-10-21-3/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: AKVDWZFHZWKDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[1-(2-methoxyethyl)imidazol-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7812969
• LogD (pH = 7.4): 2.0409527
• Log P: 2.1498399
• 摩尔折射率: 90.4099 cm^3
• 极化性: 34.712822 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.85
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 10