[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 646551
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(n(ccn1)CC)CN(Cc1sc(cc1)C1OCCCC1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C17H25N3OS/c1-3-20-10-9-18-17(20)13-19(2)12-14-7-8-16(22-14)15-6-4-5-11-21-15/h7-10,15H,3-6,11-13H2,1-2H3
• InChIKey: GPMCIAUSKPEKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.86713
• LogD (pH = 7.4): 2.9386
• Log P: 3.0055268
• 摩尔折射率: 91.1937 cm^3
• 极化性: 35.206085 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.81
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6