1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase ID: 331099
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(c(onc1C)C)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O4/c1-9-14(10(2)22-18-9)17-15(19)16-7-11-8-20-12-5-3-4-6-13(12)21-11/h3-6,11H,7-8H2,1-2H3,(H2,16,17,19)
• InChIKey: CQNUFRJKIAURGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(3,5-dimethylisoxazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.79201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.171168
• LogD (pH = 7.4): 1.1710166
• Log P: 1.1711841
• Molar Refractivity: 80.3942 cm^3
• Polarizability: 29.837032 Å^3
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 3