6-fluoro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 326891
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c12C(C(=O)NCCc3nc4c(c(n3)C)CCCC4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1nc(C)c2c(n1)CCCC2)F
• InChI: InChI=1S/C21H23FN4O2/c1-12-14-4-2-3-5-17(14)25-19(24-12)8-9-23-21(28)16-11-20(27)26-18-7-6-13(22)10-15(16)18/h6-7,10,16H,2-5,8-9,11H2,1H3,(H,23,28)(H,26,27)
• InChIKey: KZPJNWFFLHAQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• 极化性: 38.80147 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.836159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3709705
• LogD (pH = 7.4): 2.371309
• Log P: 2.3713133
• 摩尔折射率: 104.498 cm^3

Provided by Chembridge

• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.89