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

• ChemBase编号: 419931
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc(cc(c1)OC)OC)C)CC1OCCC1
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2CC2CCCO2)SCc2ccccc2C)C)cc(c1)OC
• InChI: InChI=1S/C26H34N4O3S/c1-19-8-5-6-9-21(19)18-34-26-28-27-25(30(26)16-22-10-7-11-33-22)17-29(2)15-20-12-23(31-3)14-24(13-20)32-4/h5-6,8-9,12-14,22H,7,10-11,15-18H2,1-4H3
• InChIKey: WIBARJPETOGHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (3,5-dimethoxybenzyl)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): 3.834913
• LogD (pH = 7.4): 4.392168
• Log P: 4.4068666
• 摩尔折射率: 139.7243 cm^3
• 极化性: 53.299896 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: 2.8
• LOG S: -4.63
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9