3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 593252
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N(Cc1noc(c1)C1CC1)C)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C21H27N3O4/c1-24(13-17-12-20(28-23-17)15-5-6-15)21(25)22-16-7-9-18(10-8-16)27-14-19-4-2-3-11-26-19/h7-10,12,15,19H,2-6,11,13-14H2,1H3,(H,22,25)
• InChIKey: RSXDXLSJNJFFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0063925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8240695
• LogD (pH = 7.4): 2.8240702
• Log P: 2.8240702
• Molar Refractivity: 106.5855 cm^3
• Polarizability: 40.19636 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7