6-fluoro-4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 541477
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)F)CC2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCc2c(CC1)nc[nH]c2=O)F
• InChI: InChI=1S/C18H17FN4O3/c19-10-1-2-15-12(7-10)13(8-16(24)22-15)18(26)23-5-3-11-14(4-6-23)20-9-21-17(11)25/h1-2,7,9,13H,3-6,8H2,(H,22,24)(H,20,21,25)
• InChIKey: AGNZTJAGHUFADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-[(6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 极化性: 34.11366 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.374102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3796506
• LogD (pH = 7.4): -0.38365093
• Log P: -0.3795907
• 摩尔折射率: 93.7094 cm^3

Provided by Chembridge

• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.13