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

• ChemBase编号: 362532
• 分子式: C22H27ClN4O3S
• 平均质量: 462.99278
• 单一同位素质量: 462.14923942
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1c(c(c(cc1)OC)OC)OC)C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C22H27ClN4O3S/c1-26(12-15-10-11-18(28-3)21(30-5)20(15)29-4)13-19-24-25-22(27(19)2)31-14-16-8-6-7-9-17(16)23/h6-11H,12-14H2,1-5H3
• InChIKey: LNPKBGANSNRXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

Provided by Chembridge

• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.57

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6553829
• LogD (pH = 7.4): 3.9166365
• Log P: 3.9212296
• 摩尔折射率: 127.6964 cm^3
• 极化性: 48.607548 Å^3
• 极化表面积: 61.64 Å^2