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

• ChemBase编号: 519844
• 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(Cc1cc(c(cc1)OC)OCC)C)CC1OCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C27H36N4O3S/c1-5-33-25-15-21(12-13-24(25)32-4)16-30(3)18-26-28-29-27(31(26)17-23-11-8-14-34-23)35-19-22-10-7-6-9-20(22)2/h6-7,9-10,12-13,15,23H,5,8,11,14,16-19H2,1-4H3
• InChIKey: ZLNDCNIEPQDNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (3-ethoxy-4-methoxybenzyl)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): 4.111865
• LogD (pH = 7.4): 4.7450047
• Log P: 4.7636747
• 摩尔折射率: 144.4729 cm^3
• 极化性: 55.143032 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.21
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9