2,3-dimethoxy-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 725404
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(OC)ccc1)OC)SCC(C)C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)11-26-18-21-20-15(22(18)3)9-10-19-17(23)13-7-6-8-14(24-4)16(13)25-5/h6-8,12H,9-11H2,1-5H3,(H,19,23)
• InChIKey: KTFBDJVETHUCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• 摩尔折射率: 105.6918 cm^3
• 极化性: 39.63537 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.819612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3645616
• LogD (pH = 7.4): 2.3646178
• Log P: 2.3646188

Provided by Chembridge

• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.49