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

• ChemBase编号: 634335
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C16H23N3O4S/c1-18(11-14-5-3-7-22-14)10-13-9-17-16(24(2,20)21)19(13)12-15-6-4-8-23-15/h3,5,7,9,15H,4,6,8,10-12H2,1-2H3
• InChIKey: MIWHJHLQWHYAKA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.4684535
• LogD (pH = 7.4): 0.66454494
• Log P: 0.6677171
• 摩尔折射率: 91.0648 cm^3
• 极化性: 35.794903 Å^3
• 极化表面积: 77.57 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: 7
• 质子供体: 0
• Log P: 0.77
• LOG S: 0.3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6