3-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 662715
• 分子式: C14H24ClN3O2S
• 平均质量: 333.87726
• 单一同位素质量: 333.1277757
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(C1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C14H24ClN3O2S/c1-3-5-6-13-16-12(14(15)17-13)9-18(4-2)11-7-8-21(19,20)10-11/h11H,3-10H2,1-2H3,(H,16,17)
• InChIKey: DEPYLCZHHXBUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.318018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7486845
• LogD (pH = 7.4): 1.0404022
• Log P: 1.0463293
• 摩尔折射率: 85.4084 cm^3
• 极化性: 34.23257 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.2
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7