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

• ChemBase编号: 397123
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1c2NC(=O)CCc2cc(c1)F)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1cc(F)cc2c1NC(=O)CC2)C)C
• InChI: InChI=1S/C18H22FN5O3/c1-10(2)6-14-21-16(27-23-14)9-24(3)18(26)20-13-8-12(19)7-11-4-5-15(25)22-17(11)13/h7-8,10H,4-6,9H2,1-3H3,(H,20,26)(H,22,25)
• InChIKey: BRSSPBVIGWQRNY-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-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N'-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.850226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8409839
• LogD (pH = 7.4): 2.8409693
• Log P: 2.840984
• 摩尔折射率: 100.692 cm^3
• 极化性: 35.969433 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: 2.28
• LOG S: -3.88
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5