1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase ID: 511764
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-20(2)17(5-7-22-8-6-17)12-18-16(21)19-13-3-4-14-15(11-13)24-10-9-23-14/h3-4,11H,5-10,12H2,1-2H3,(H2,18,19,21)
• InChIKey: ADDVKYKTHBIWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7321515
• LogD (pH = 7.4): -1.1904852
• Log P: 0.51781857
• Molar Refractivity: 91.836 cm^3
• Polarizability: 35.061268 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.58
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4