methyl 6-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 850773
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc2c(N(C(=O)OC)CCC2)cc1
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O5S/c1-24-16(21)19-7-2-3-11-9-12(4-5-14(11)19)17-15(20)18-13-6-8-25(22,23)10-13/h4-6,8-9,13H,2-3,7,10H2,1H3,(H2,17,18,20)
• InChIKey: GCKOZIXTDYNTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.489763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40285978
• LogD (pH = 7.4): 0.4028595
• Log P: 0.40285984
• 摩尔折射率: 92.4686 cm^3
• 极化性: 35.54426 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.7
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3