6-methoxy-2-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 623667
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H17N5O3S/c1-23-9-2-3-12-10(6-9)11(7-13(21)18-12)15(22)16-4-5-24-14-8-17-20-19-14/h2-3,6,8,11H,4-5,7H2,1H3,(H,16,22)(H,18,21)(H,17,19,20)
• InChIKey: NJYVNPZDLSFQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17763352
• LogD (pH = 7.4): -0.038277593
• Log P: 0.1812773
• 摩尔折射率: 91.9567 cm^3
• 极化性: 34.228775 Å^3
• 极化表面积: 109.0 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: 0.16
• LOG S: -3.18
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6