3-cyclopropyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 504240
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1ccc(c2nnc(o2)C)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-3-10-17(26-12)11-23(16-8-9-16)19(24)20-15-6-4-14(5-7-15)18-22-21-13(2)25-18/h3-7,10,16H,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: ZWTQIWYHLQJFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• Synonyms: N-cyclopropyl-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2028172
• LogD (pH = 7.4): 3.2028153
• Log P: 3.2028174
• Molar Refractivity: 113.629 cm^3
• Polarizability: 38.311012 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.6
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5