{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 477032
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(n(ccn1)CCOC)CN(Cc1nc(cs1)C)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C13H20N4OS/c1-11-10-19-13(15-11)9-16(2)8-12-14-4-5-17(12)6-7-18-3/h4-5,10H,6-9H2,1-3H3
• InChIKey: VVEFBMWPNLMWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032654565
• LogD (pH = 7.4): 0.6144034
• Log P: 0.6338421
• 摩尔折射率: 76.5622 cm^3
• 极化性: 29.469938 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.84
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7