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

• ChemBase编号: 585966
• 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(Cc1cc(c(cc1)OC)C)C)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H34N4O2S/c1-19-8-5-6-9-22(19)18-33-26-28-27-25(30(26)16-23-10-7-13-32-23)17-29(3)15-21-11-12-24(31-4)20(2)14-21/h5-6,8-9,11-12,14,23H,7,10,13,15-18H2,1-4H3
• InChIKey: RVCRVVHUWHUCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (4-methoxy-3-methylbenzyl)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): 4.2176733
• LogD (pH = 7.4): 5.045008
• Log P: 5.0779595
• 摩尔折射率: 138.3023 cm^3
• 极化性: 52.55145 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.39
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9