3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)urea

• ChemBase编号: 353587
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NC1CC(=O)Nc2c1cccc2)(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-4-17(2,3)14-21-22-16(25-14)20-15(24)19-12-9-13(23)18-11-8-6-5-7-10(11)12/h5-8,12H,4,9H2,1-3H3,(H,18,23)(H2,19,20,22,24)
• InChIKey: GGWWHPCPLRFJEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.887838
• LogD (pH = 7.4): 2.8873487
• Log P: 2.887845
• 摩尔折射率: 99.3291 cm^3
• 极化性: 36.196907 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: 2.88
• LOG S: -4.28
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4