2-methoxy-N-{4-methyl-3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 758128
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C16H22N6O3S/c1-10-4-5-12(19-14(23)9-25-3)8-13(10)20-15(24)17-6-7-26-16-18-11(2)21-22-16/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)(H2,17,20,24)(H,18,21,22)
• InChIKey: MWFVSNNFLSKBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{4-methyl-3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: 2-methoxy-N-{4-methyl-3-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}acetamide
• 别名: 2-methoxy-N-(4-methyl-3-{[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.357558
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9239889
• LogD (pH = 7.4): 1.880506
• Log P: 1.9245889
• 摩尔折射率: 104.8623 cm^3
• 极化性: 37.79208 Å^3
• 极化表面积: 121.03 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: 4
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 8