N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 503220
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C15H14N4O3S/c1-9-17-15(19-18-9)23-7-6-16-14(21)13-8-11(20)10-4-2-3-5-12(10)22-13/h2-5,8H,6-7H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: KNXNDDXAQSPODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-oxochromene-2-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.357572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7137576
• LogD (pH = 7.4): 1.6702764
• Log P: 1.7143576
• 摩尔折射率: 89.3226 cm^3
• 极化性: 32.749603 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5