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

• ChemBase编号: 680213
• 分子式: C24H25ClN4O2S
• 平均质量: 468.9989
• 单一同位素质量: 468.13867474
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1oc(c2c(Cl)cccc2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN4O2S/c1-28(16-19-12-13-22(31-19)20-10-6-7-11-21(20)25)17-23-26-27-24(29(23)2)32-15-14-30-18-8-4-3-5-9-18/h3-13H,14-17H2,1-2H3
• InChIKey: HBLFOKQYXKEFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2-chlorophenyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: {[5-(2-chlorophenyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: 1-[5-(2-chlorophenyl)-2-furyl]-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-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): 4.0920186
• LogD (pH = 7.4): 4.7643576
• Log P: 4.7853856
• 摩尔折射率: 131.805 cm^3
• 极化性: 51.385227 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -6.15
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 10