{[5-(methoxymethyl)furan-2-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 822796
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: n1(c(nnc1SC)CN(Cc1oc(cc1)COC)C)CC1OCCC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C17H26N4O3S/c1-20(9-14-6-7-15(24-14)12-22-2)11-16-18-19-17(25-3)21(16)10-13-5-4-8-23-13/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: FJCPILNSXCGYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0378816
• LogD (pH = 7.4): 1.4357299
• Log P: 1.4441172
• 摩尔折射率: 100.9304 cm^3
• 极化性: 38.17508 Å^3
• 极化表面积: 65.55 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: -0.27
• LOG S: -2.39
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 7