3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase ID: 520267
• Molecular Formular: C15H18N4O5
• Molecular Mass: 334.32722
• Monoisotopic Mass: 334.1277197
• SMILES: n1c(noc1COC)CNC(=O)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H18N4O5/c1-9-5-11-12(23-4-3-22-11)6-10(9)17-15(20)16-7-13-18-14(8-21-2)24-19-13/h5-6H,3-4,7-8H2,1-2H3,(H2,16,17,20)
• InChIKey: PMMUHZQFGSZYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC Traditional name: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.197614
• LogD (pH = 7.4): 1.1976137
• Log P: 1.197614
• Molar Refractivity: 86.1265 cm^3
• Polarizability: 31.650032 Å^3
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.8
• LOG S: -2.32
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 5