[(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 660489
• 分子式: C27H36N4O3S
• 平均质量: 496.66474
• 单一同位素质量: 496.25081203
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(c(c(cc1)OC)C)OC)C)CC1OCCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C27H36N4O3S/c1-19-9-6-7-10-22(19)18-35-27-29-28-25(31(27)16-23-11-8-14-34-23)17-30(3)15-21-12-13-24(32-4)20(2)26(21)33-5/h6-7,9-10,12-13,23H,8,11,14-18H2,1-5H3
• InChIKey: CCZBHJJOWCGRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2,4-dimethoxy-3-methylbenzyl)methyl{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.542585
• LogD (pH = 7.4): 4.912771
• Log P: 4.920288
• 摩尔折射率: 144.7655 cm^3
• 极化性: 55.06649 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.39
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9