{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 734418
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(n(c(cn1)CN(CC#C)CC=C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: C=CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CC#C
• InChI: InChI=1S/C16H23N3O3S/c1-4-8-18(9-5-2)12-14-11-17-16(23(3,20)21)19(14)13-15-7-6-10-22-15/h1,5,11,15H,2,6-10,12-13H2,3H3
• InChIKey: GUTTZSIINKHWQX-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}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 19.310137
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75943667
• LogD (pH = 7.4): 0.8411818
• Log P: 0.8423302
• 摩尔折射率: 90.8042 cm^3
• 极化性: 35.328323 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -0.47
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8