3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase ID: 740636
• Molecular Formular: C15H19N3O6
• Molecular Mass: 337.32786
• Monoisotopic Mass: 337.12738534
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3c(cc2OC)OCO3)CCCO1
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H19N3O6/c1-21-11-8-13-12(23-9-24-13)7-10(11)17-14(19)16-3-5-18-4-2-6-22-15(18)20/h7-8H,2-6,9H2,1H3,(H2,16,17,19)
• InChIKey: QAYVMOHYODXKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• Synonyms: N-(6-methoxy-1,3-benzodioxol-5-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 31.878428 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.979675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31991357
• LogD (pH = 7.4): 0.31990284
• Log P: 0.31991372
• Molar Refractivity: 83.5348 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 1.3
• LOG S: -2.77