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

• ChemBase编号: 401664
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1nccn1C)Cc1sccc1C
• InChI: InChI=1S/C14H21N3OS/c1-12-4-9-19-13(12)10-17(7-8-18-3)11-14-15-5-6-16(14)2/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: VPPXIVCJPGDVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8169845
• LogD (pH = 7.4): 2.0849724
• Log P: 2.1968155
• 摩尔折射率: 79.3664 cm^3
• 极化性: 30.330088 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.71
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7