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

• ChemBase编号: 394407
• 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(Cc1c(OCC)cccc1)C)CC1OCCC1
• Canonical SMILES: CCOc1ccccc1CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H34N4O2S/c1-4-31-24-14-8-7-11-21(24)16-29(3)18-25-27-28-26(30(25)17-23-13-9-15-32-23)33-19-22-12-6-5-10-20(22)2/h5-8,10-12,14,23H,4,9,13,15-19H2,1-3H3
• InChIKey: VYGAFAZEHZFZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-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: [(2-ethoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2-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): 4.5142536
• LogD (pH = 7.4): 4.9129314
• Log P: 4.9213457
• 摩尔折射率: 138.0097 cm^3
• 极化性: 52.62853 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: -5.08
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9