1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

• ChemBase编号: 556497
• 分子式: C15H16FN5O2S
• 平均质量: 349.3832432
• 单一同位素质量: 349.100874
• SMILES: c12c(NC(=O)NCCc3nnc(s3)C)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H16FN5O2S/c1-8-20-21-13(24-8)4-5-17-15(23)18-11-7-10(16)6-9-2-3-12(22)19-14(9)11/h6-7H,2-5H2,1H3,(H,19,22)(H2,17,18,23)
• InChIKey: HALGRPSLGHCHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.976283
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7199217
• LogD (pH = 7.4): 0.71991384
• Log P: 0.7199248
• 摩尔折射率: 91.2496 cm^3
• 极化性: 32.291367 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4