N-[2-(2,4-dimethylphenoxy)ethyl]-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-methylacetamide

• ChemBase编号: 514508
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1([nH]c(nn1)SCC(=O)N(CCOc1c(cc(cc1)C)C)C)c1occc1
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)CSc1nnc([nH]1)c1ccco1)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-6-7-15(14(2)11-13)26-10-8-23(3)17(24)12-27-19-20-18(21-22-19)16-5-4-9-25-16/h4-7,9,11H,8,10,12H2,1-3H3,(H,20,21,22)
• InChIKey: CKEZUBNOJZOUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-methylacetamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-methylacetamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-{[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 6.9295487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7558405
• LogD (pH = 7.4): 2.306849
• Log P: 2.7697594
• 摩尔折射率: 117.4361 cm^3
• 极化性: 40.71398 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.1
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8