{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]ethylamine

• ChemBase编号: 763433
• 分子式: C21H38N4O3S
• 平均质量: 426.61642
• 单一同位素质量: 426.2664621
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN(CC)CC)CC)CC1OCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCN(CC)CC
• InChI: InChI=1S/C21H38N4O3S/c1-4-23(5-2)11-12-24(6-3)15-19-14-22-21(29(26,27)17-18-9-10-18)25(19)16-20-8-7-13-28-20/h14,18,20H,4-13,15-17H2,1-3H3
• InChIKey: DFEJBTHYHDXRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]ethylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}[2-(diethylamino)ethyl]ethylamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N,N',N'-triethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7904912
• LogD (pH = 7.4): 0.9833422
• Log P: 1.9048322
• 摩尔折射率: 118.1852 cm^3
• 极化性: 46.658237 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: 0.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9