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

• ChemBase编号: 516228
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCO)CC)CC1OCCC1
• Canonical SMILES: OCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CC
• InChI: InChI=1S/C17H29N3O4S/c1-2-19(7-8-21)11-15-10-18-17(25(22,23)13-14-5-6-14)20(15)12-16-4-3-9-24-16/h10,14,16,21H,2-9,11-13H2,1H3
• InChIKey: SPPHIOLJWWFZQH-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}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17816783
• LogD (pH = 7.4): 0.46331626
• Log P: 0.48246977
• 摩尔折射率: 96.9612 cm^3
• 极化性: 38.42828 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 0.81
• LOG S: -0.57
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9