methyl 6-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 436183
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: N1(c2c(cc(NC(=O)NCCSc3[nH]nnc3)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H20N6O3S/c1-25-16(24)22-7-2-3-11-9-12(4-5-13(11)22)19-15(23)17-6-8-26-14-10-18-21-20-14/h4-5,9-10H,2-3,6-8H2,1H3,(H2,17,19,23)(H,18,20,21)
• InChIKey: XMMZCGIGSZUBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-({[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[({[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 7.5638742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4858193
• LogD (pH = 7.4): 1.2699064
• Log P: 1.4894632
• 摩尔折射率: 100.3563 cm^3
• 极化性: 37.21602 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6