1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 404611
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(NC(=O)NC2CC(=O)Nc3c2cccc3)snc1c1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c24-15-10-14(12-8-4-5-9-13(12)19-15)20-17(25)22-18-21-16(23-26-18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,24)(H2,20,21,22,23,25)
• InChIKey: RNBNDNMNPFMACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.24788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5422785
• LogD (pH = 7.4): 3.5416923
• Log P: 3.5422869
• 摩尔折射率: 111.6866 cm^3
• 极化性: 37.31072 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3