diethyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 832901
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(CC)CC)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1)CC
• InChI: InChI=1S/C17H31N3O3S/c1-5-19(6-2)12-15-10-18-17(20(15)11-14(3)4)24(21,22)13-16-8-7-9-23-16/h10,14,16H,5-9,11-13H2,1-4H3
• InChIKey: DOPILYABGRATPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl})amine
• 别名: N-ethyl-N-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93125004
• LogD (pH = 7.4): 1.938872
• Log P: 1.9931056
• 摩尔折射率: 96.8061 cm^3
• 极化性: 38.500553 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -0.5
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5