6-methoxy-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 411935
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12C(C(=O)NCCc3nccnc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H18N4O3/c1-24-12-2-3-15-13(8-12)14(9-16(22)21-15)17(23)20-5-4-11-10-18-6-7-19-11/h2-3,6-8,10,14H,4-5,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: UAWJSEPRONFINQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39396593
• LogD (pH = 7.4): -0.3939617
• Log P: -0.39396155
• 摩尔折射率: 88.0839 cm^3
• 极化性: 33.398853 Å^3
• 极化表面积: 93.21 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: 2
• Log P: -0.66
• LOG S: -2.33
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5