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

• ChemBase编号: 674368
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: C(=O)(Nc1c2NC(=O)CCc2cc(c1)F)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(F)cc2c1NC(=O)CC2)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H20FN5O3/c1-3-14-21-22-15(26-14)9-23(4-2)17(25)19-12-8-11(18)7-10-5-6-13(24)20-16(10)12/h7-8H,3-6,9H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: IHSNTIOGCBWESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.835961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97032535
• LogD (pH = 7.4): 0.97031045
• Log P: 0.9703256
• 摩尔折射率: 96.4168 cm^3
• 极化性: 34.147293 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.49
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5