3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 461946
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(nnc(o1)C)CN(C(=O)Nc1cc2c(C(=O)CC2)cc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C15H16N4O3/c1-9-17-18-14(22-9)8-19(2)15(21)16-11-4-5-12-10(7-11)3-6-13(12)20/h4-5,7H,3,6,8H2,1-2H3,(H,16,21)
• InChIKey: CDTLKJCBNOTDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC Traditional name: 3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(1-oxo-2,3-dihydroinden-5-yl)urea
• Synonyms: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.090216935
• LogD (pH = 7.4): 0.090215325
• Log P: 0.090216994
• Molar Refractivity: 82.3647 cm^3
• Polarizability: 29.566704 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.24
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3