2,6-dimethoxy-4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol

• ChemBase编号: 750246
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc(c(c(c1)OC)O)OC)C)CC1OCCC1
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2CC2CCCO2)SCc2ccccc2C)C)cc(c1O)OC
• InChI: InChI=1S/C26H34N4O4S/c1-18-8-5-6-9-20(18)17-35-26-28-27-24(30(26)15-21-10-7-11-34-21)16-29(2)14-19-12-22(32-3)25(31)23(13-19)33-4/h5-6,8-9,12-13,21,31H,7,10-11,14-17H2,1-4H3
• InChIKey: PKTNIWSTKJBBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2,6-dimethoxy-4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• 别名: 2,6-dimethoxy-4-[(methyl{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.322361
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5849774
• LogD (pH = 7.4): 4.085766
• Log P: 4.1033015
• 摩尔折射率: 141.7052 cm^3
• 极化性: 53.91236 Å^3
• 极化表面积: 81.87 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: 8
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.91
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9