8-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 442075
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O3/c1-10-7-19-11(8-18-10)9-20-17(23)13-6-15(22)21-16-12(13)4-3-5-14(16)24-2/h3-5,7-8,13H,6,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OHWACLGHTFLVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1758175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49961936
• LogD (pH = 7.4): -0.4996112
• Log P: -0.49960414
• 摩尔折射率: 87.976 cm^3
• 极化性: 33.3256 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.31
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4