{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}diethylamine

• ChemBase编号: 610136
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC)CC
• InChI: InChI=1S/C15H27N3O3S/c1-4-17(5-2)11-14-10-16-15(18(14)8-9-21-3)22(19,20)12-13-6-7-13/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: WYFYEBUCNIDYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}diethylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}diethylamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0038752544
• LogD (pH = 7.4): 1.0098281
• Log P: 1.0638152
• 摩尔折射率: 88.2063 cm^3
• 极化性: 34.82776 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: 0.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6