2-[benzyl({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 849108
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccccc1)CCO)CCOC
• Canonical SMILES: OCCN(Cc1cnc(n1CCOC)S(=O)(=O)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O4S/c1-27-12-10-23-19(13-21-20(23)28(25,26)16-18-7-8-18)15-22(9-11-24)14-17-5-3-2-4-6-17/h2-6,13,18,24H,7-12,14-16H2,1H3
• InChIKey: FXPQHPSCHRNJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9657134
• LogD (pH = 7.4): 1.3757799
• Log P: 1.3845704
• 摩尔折射率: 109.614 cm^3
• 极化性: 43.19123 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.02
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 11