1-(5-acetyl-2-methoxyphenyl)-3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 600116
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc(C(=O)C)ccc1OC)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1csc(n1)N(C)C)C(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-10(21)11-5-6-14(23-4)13(7-11)19-15(22)17-8-12-9-24-16(18-12)20(2)3/h5-7,9H,8H2,1-4H3,(H2,17,19,22)
• InChIKey: YOQGCQAUJUNLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-methoxyphenyl)-3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-(5-acetyl-2-methoxyphenyl)-3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(5-acetyl-2-methoxyphenyl)-N'-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.814988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7576814
• LogD (pH = 7.4): 1.7580736
• Log P: 1.7580947
• Molar Refractivity: 94.5611 cm^3
• Polarizability: 34.84368 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.65
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6