{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 398170
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(n(c(cn1)CN(CC=C)CC=C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CC=C)CC=C
• InChI: InChI=1S/C18H29N3O3S/c1-4-9-20(10-5-2)14-16-13-19-18(25(22,23)12-6-3)21(16)15-17-8-7-11-24-17/h4-5,13,17H,1-2,6-12,14-15H2,3H3
• InChIKey: JJODTXAIGBESSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.162571
• LogD (pH = 7.4): 2.373539
• Log P: 2.3770165
• 摩尔折射率: 101.5763 cm^3
• 极化性: 39.850464 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9