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

• ChemBase编号: 374307
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1ccco1)C
• InChI: InChI=1S/C18H27N3O4S/c1-3-10-26(22,23)18-19-11-15(21(18)14-17-7-5-9-25-17)12-20(2)13-16-6-4-8-24-16/h4,6,8,11,17H,3,5,7,9-10,12-14H2,1-2H3
• InChIKey: HBANFAIXKUYFQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5004803
• LogD (pH = 7.4): 1.6960745
• Log P: 1.6992366
• 摩尔折射率: 100.2544 cm^3
• 极化性: 39.46017 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.83
• LOG S: -0.55
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7