1-methyl-1-[3-(oxolan-2-yl)propyl]-3-(2-phenyl-1,3-benzoxazol-5-yl)urea

• ChemBase ID: 440946
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c(oc2c1cc(NC(=O)N(CCCC1OCCC1)C)cc2)c1ccccc1
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc2c(c1)nc(o2)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-25(13-5-9-18-10-6-14-27-18)22(26)23-17-11-12-20-19(15-17)24-21(28-20)16-7-3-2-4-8-16/h2-4,7-8,11-12,15,18H,5-6,9-10,13-14H2,1H3,(H,23,26)
• InChIKey: UZVQGIXEGXFOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[3-(oxolan-2-yl)propyl]-3-(2-phenyl-1,3-benzoxazol-5-yl)urea
• IUPAC Traditional name: 1-methyl-1-[3-(oxolan-2-yl)propyl]-3-(2-phenyl-1,3-benzoxazol-5-yl)urea
• Synonyms: N-methyl-N'-(2-phenyl-1,3-benzoxazol-5-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6920624
• LogD (pH = 7.4): 3.6920626
• Log P: 3.692064
• Molar Refractivity: 118.9225 cm^3
• Polarizability: 42.97765 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.99
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6