methyl (1R,2S)-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)cyclohexane-1-carboxylate

• ChemBase编号: 3313
• 分子式: C15H23N5O6S
• 平均质量: 401.43802
• 单一同位素质量: 401.13690448
• SMILES: COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
• Canonical SMILES: COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(c1nc(C)nc(n1)OC)C
• InChI: InChI=1S/C15H23N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h10-11H,5-8H2,1-4H3,(H,19,22)/t10-,11-/m0/s1
• InChIKey: YMXOXAPKZDWXLY-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S)-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)cyclohexane-1-carboxylate
• IUPAC传统名: @tribenuron methyl
• 别名: Tribenuron Methyl

登记号

• PubChem SID: 160966754; 46506226
• PubChem CID: 46936745

理论计算性质

JChem

• Acid pKa: 3.2361956
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.28339207
• LogD (pH = 7.4): 0.25943485
• Log P: 1.3239616
• 摩尔折射率: 95.4405 cm^3
• 极化性: 37.178787 Å^3
• 极化表面积: 140.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.67
• LOG S: -2.87
• 溶解度: 5.40e-01 g/l

详细说明

DrugBank - DB03656

Drug information: experimental