benzyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 584853
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O3S/c1-20(12-15-7-4-3-5-8-15)13-16-11-19-18(25(2,22)23)21(16)14-17-9-6-10-24-17/h3-5,7-8,11,17H,6,9-10,12-14H2,1-2H3
• InChIKey: XIOKARPGQAJVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: N-benzyl-N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0743129
• LogD (pH = 7.4): 1.5944633
• Log P: 1.6074704
• 摩尔折射率: 98.6739 cm^3
• 极化性: 38.877945 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6