1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 731831
• 分子式: C18H14N6O2S
• 平均质量: 378.40776
• 单一同位素质量: 378.08989472
• SMILES: n1c(NC(=O)NCc2[nH]c(=O)c3c(n2)cccc3)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H14N6O2S/c25-16-12-8-4-5-9-13(12)20-14(21-16)10-19-17(26)23-18-22-15(24-27-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21,25)(H2,19,22,23,24,26)
• InChIKey: KYNMZZFRCSSZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 9.554747
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.852092
• LogD (pH = 7.4): 2.8498034
• Log P: 2.8525534
• 摩尔折射率: 115.2313 cm^3
• 极化性: 37.836277 Å^3
• 极化表面积: 108.37 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: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.55
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4