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

• ChemBase编号: 544499
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: n1(c(nnc1)SCC(=O)N(Cc1onc(c1)C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CSc1nncn1C
• InChI: InChI=1S/C11H15N5O2S/c1-8-4-9(18-14-8)5-15(2)10(17)6-19-11-13-12-7-16(11)3/h4,7H,5-6H2,1-3H3
• InChIKey: BDIHJFXKCKPMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.705833
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6222123
• LogD (pH = 7.4): -0.6220855
• Log P: -0.6220839
• 摩尔折射率: 74.7293 cm^3
• 极化性: 27.110268 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.38
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5