N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 427580
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C14H18N4O2S/c1-9(11-5-4-6-12(7-11)20-3)15-13(19)8-21-14-16-10(2)17-18-14/h4-7,9H,8H2,1-3H3,(H,15,19)(H,16,17,18)/t9-/m1/s1
• InChIKey: CPGBSQZBUXUUEC-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.3087435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.058222
• LogD (pH = 7.4): 2.009866
• Log P: 2.0588899
• 摩尔折射率: 84.2218 cm^3
• 极化性: 31.790358 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6