1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methylurea

• ChemBase ID: 643316
• Molecular Formular: C16H15F2N3O4
• Molecular Mass: 351.3048064
• Monoisotopic Mass: 351.10306242
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N(Cc1noc(c1)C1CC1)C)(F)F
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C16H15F2N3O4/c1-21(8-10-7-13(25-20-10)9-5-6-9)15(22)19-11-3-2-4-12-14(11)24-16(17,18)23-12/h2-4,7,9H,5-6,8H2,1H3,(H,19,22)
• InChIKey: OKCVPKCFQKQNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methylurea
• IUPAC Traditional name: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylurea
• Synonyms: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N'-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1345603
• LogD (pH = 7.4): 3.1345294
• Log P: 3.1345618
• Molar Refractivity: 81.1034 cm^3
• Polarizability: 30.662811 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.23
• LOG S: -4.52
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4