[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 685650
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(C(c1nocc1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C19H30N4O3S/c1-4-5-10-23-17(13-22(3)15(2)18-9-11-26-21-18)12-20-19(23)27(24,25)14-16-7-6-8-16/h9,11-12,15-16H,4-8,10,13-14H2,1-3H3
• InChIKey: GNATVSWQBVWJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[1-(3-isoxazolyl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8753986
• LogD (pH = 7.4): 2.9045131
• Log P: 2.9048972
• 摩尔折射率: 106.1665 cm^3
• 极化性: 41.554317 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.66
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8