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

• ChemBase编号: 638022
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-24(15-17-8-7-11-19(14-17)26-3)16-20-22-23-21(25(20)2)28-13-12-27-18-9-5-4-6-10-18/h4-11,14H,12-13,15-16H2,1-3H3
• InChIKey: AMOVERCTZFGILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (3-methoxybenzyl)methyl({4-methyl-5-[(2-phenoxyethyl)thio]-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): 2.649609
• LogD (pH = 7.4): 3.3718204
• Log P: 3.3961966
• 摩尔折射率: 116.0588 cm^3
• 极化性: 44.209316 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9