2-({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 517801
• 分子式: C20H29N3O4S2
• 平均质量: 439.59196
• 单一同位素质量: 439.15994842
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1sccc1)CCO)CC1OCCC1
• Canonical SMILES: OCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1cccs1
• InChI: InChI=1S/C20H29N3O4S2/c24-8-7-22(14-19-4-2-10-28-19)12-17-11-21-20(29(25,26)15-16-5-6-16)23(17)13-18-3-1-9-27-18/h2,4,10-11,16,18,24H,1,3,5-9,12-15H2
• InChIKey: NLRTURRLVPJSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3940272
• LogD (pH = 7.4): 1.7557546
• Log P: 1.7630163
• 摩尔折射率: 113.7151 cm^3
• 极化性: 44.843735 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.5
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 11