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

• ChemBase编号: 597702
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c1(n(ccn1)CCOC)CN(Cc1cscc1)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1cscc1)C
• InChI: InChI=1S/C13H19N3OS/c1-15(9-12-3-8-18-11-12)10-13-14-4-5-16(13)6-7-17-2/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: JLPDDBWZYDCLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5029436
• LogD (pH = 7.4): 1.4858853
• Log P: 1.5509546
• 摩尔折射率: 74.5411 cm^3
• 极化性: 28.570889 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: 1.63
• LOG S: -1.52
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7