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

• ChemBase编号: 795000
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccc(cc1)OCC)C)CC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H34N4O2S/c1-4-31-23-13-11-21(12-14-23)16-29(3)18-25-27-28-26(30(25)17-24-10-7-15-32-24)33-19-22-9-6-5-8-20(22)2/h5-6,8-9,11-14,24H,4,7,10,15-19H2,1-3H3
• InChIKey: SLUQRTLDTUKPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(4-ethoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (4-ethoxybenzyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.107504
• LogD (pH = 7.4): 4.892151
• Log P: 4.9213457
• 摩尔折射率: 138.0097 cm^3
• 极化性: 52.62828 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.32
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9