1-[4-(oxan-2-ylmethoxy)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 623718
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1cnn(c1)CCCNC(=O)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCCCn1cncn1
• InChI: InChI=1S/C18H25N5O3/c24-18(20-9-3-10-23-14-19-13-21-23)22-15-5-7-16(8-6-15)26-12-17-4-1-2-11-25-17/h5-8,13-14,17H,1-4,9-12H2,(H2,20,22,24)
• InChIKey: DOZVDARKFZQTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
• Synonyms: N-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]-N'-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4093492
• LogD (pH = 7.4): 1.4095911
• Log P: 1.4095942
• Molar Refractivity: 110.8452 cm^3
• Polarizability: 37.270714 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 8