4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 503114
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: c12c(nc(s1)N)CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)F)C2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCc2c(C1)sc(n2)N)F
• InChI: InChI=1S/C16H15FN4O2S/c17-8-1-2-11-9(5-8)10(6-14(22)19-11)15(23)21-4-3-12-13(7-21)24-16(18)20-12/h1-2,5,10H,3-4,6-7H2,(H2,18,20)(H,19,22)
• InChIKey: ZDLHPBNOCSZNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)carbonyl]-6-fluoro-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.932277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9375408
• LogD (pH = 7.4): 0.9628825
• Log P: 0.9632161
• 摩尔折射率: 88.7684 cm^3
• 极化性: 32.468655 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 1