{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 565429
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3O3S2/c1-18(9-13-5-7-23-12-13)10-14-8-17-16(24(2,20)21)19(14)11-15-4-3-6-22-15/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3
• InChIKey: XKYVHDLBNNWJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(3-thienylmethyl)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): 1.0476618
• LogD (pH = 7.4): 1.3814573
• Log P: 1.3879124
• 摩尔折射率: 95.7797 cm^3
• 极化性: 37.5722 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: 1.24
• LOG S: -0.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6