[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 764440
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H21N3OS/c1-3-17-18-13(2)16(19-17)11-20(9-14-6-8-22-12-14)10-15-5-4-7-21-15/h4-8,12H,3,9-11H2,1-2H3,(H,18,19)
• InChIKey: PRDBALDWOBLKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(2-furylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.462889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8018984
• LogD (pH = 7.4): 2.7500994
• Log P: 2.9607792
• 摩尔折射率: 89.814 cm^3
• 极化性: 34.2576 Å^3
• 极化表面积: 45.06 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: 1
• Log P: 3.54
• LOG S: -3.52
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7