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

• ChemBase编号: 378299
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(=O)N(CCNC(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CCN1
• Canonical SMILES: COc1cc2C(CC(=O)Nc2cc1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H20N4O4/c1-24-10-2-3-13-11(8-10)12(9-14(21)19-13)15(22)17-4-6-20-7-5-18-16(20)23/h2-3,8,12H,4-7,9H2,1H3,(H,17,22)(H,18,23)(H,19,21)
• InChIKey: GUYFBCLUIBODNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.362366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.03743
• LogD (pH = 7.4): -1.0374304
• Log P: -1.03743
• 摩尔折射率: 87.5026 cm^3
• 极化性: 32.798344 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.37
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5