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

• ChemBase编号: 591416
• 分子式: C21H25ClN4O2S
• 平均质量: 432.9668
• 单一同位素质量: 432.13867474
• SMILES: n1(c(nnc1SC)CN(Cc1oc(c2c(Cl)cccc2)cc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C21H25ClN4O2S/c1-25(12-16-9-10-19(28-16)17-7-3-4-8-18(17)22)14-20-23-24-21(29-2)26(20)13-15-6-5-11-27-15/h3-4,7-10,15H,5-6,11-14H2,1-2H3
• InChIKey: WWYCVDXNCGHMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2-chlorophenyl)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-(2-chlorophenyl)furan-2-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-[5-(2-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1298184
• LogD (pH = 7.4): 3.7987936
• Log P: 3.8196106
• 摩尔折射率: 119.3043 cm^3
• 极化性: 46.600113 Å^3
• 极化表面积: 56.32 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: 2.51
• LOG S: -4.92
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7