4-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 396987
• 分子式: C19H15FN4O2S
• 平均质量: 382.4114032
• 单一同位素质量: 382.08997496
• SMILES: c12c(ncn(c1=O)Cc1c(=O)[nH]c3c(c1)ccc(c3)F)sc1c2CCNC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H15FN4O2S/c20-12-2-1-10-5-11(17(25)23-14(10)6-12)8-24-9-22-18-16(19(24)26)13-3-4-21-7-15(13)27-18/h1-2,5-6,9,21H,3-4,7-8H2,(H,23,25)
• InChIKey: SJELKZVQVCKWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.089905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6130715
• LogD (pH = 7.4): 1.1134467
• Log P: 1.9987332
• 摩尔折射率: 103.7696 cm^3
• 极化性: 36.905235 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.41
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 2