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

• ChemBase编号: 515560
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H17N5O4/c1-24-8-2-3-11-9(6-8)10(7-13(21)17-11)14(22)16-5-4-12-18-15(23)20-19-12/h2-3,6,10H,4-5,7H2,1H3,(H,16,22)(H,17,21)(H2,18,19,20,23)
• InChIKey: CJVDDPCLRAVMQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554798
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.623445
• LogD (pH = 7.4): -0.6502015
• Log P: -0.6230911
• 摩尔折射率: 84.9138 cm^3
• 极化性: 31.724413 Å^3
• 极化表面积: 120.92 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: 4
• Log P: -1.79
• LOG S: -1.4
• 极化表面积: 128.97 Å^2
• 可自由旋转的化学键: 5