[(2-butyl-1H-imidazol-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 710195
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1sccc1)CCOC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cccs1)CCOC
• InChI: InChI=1S/C16H25N3OS/c1-3-4-7-16-17-11-14(18-16)12-19(8-9-20-2)13-15-6-5-10-21-15/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,17,18)
• InChIKey: ZSJCDBDWGJMUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-2-methoxy-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 13.286465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3265508
• LogD (pH = 7.4): 2.9788356
• Log P: 3.1807613
• 摩尔折射率: 87.8489 cm^3
• 极化性: 34.09628 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 10