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

• ChemBase编号: 624424
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1ncc2c(c1=O)cccc2)F
• InChI: InChI=1S/C20H17FN4O3/c21-13-5-6-17-15(9-13)16(10-18(26)24-17)19(27)22-7-8-25-20(28)14-4-2-1-3-12(14)11-23-25/h1-6,9,11,16H,7-8,10H2,(H,22,27)(H,24,26)
• InChIKey: OUTVOLMVQHUGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.795189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3408388
• LogD (pH = 7.4): 1.3408387
• Log P: 1.3408388
• 摩尔折射率: 102.4663 cm^3
• 极化性: 37.047684 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4