3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 856923
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)Nc1cccc2c1oc1c2CCCC1)Cn1cncn1
• InChI: InChI=1S/C18H21N5O2/c1-12(9-23-11-19-10-20-23)21-18(24)22-15-7-4-6-14-13-5-2-3-8-16(13)25-17(14)15/h4,6-7,10-12H,2-3,5,8-9H2,1H3,(H2,21,22,24)
• InChIKey: IXAFLWASBMLSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-1-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.555087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.435956
• LogD (pH = 7.4): 2.4361625
• Log P: 2.4361942
• Molar Refractivity: 107.4345 cm^3
• Polarizability: 36.407978 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.08
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4