1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 791336
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C17H23N3O5/c1-20(10-17(11-21)4-6-24-7-5-17)16(23)18-12-2-3-13-14(8-12)25-9-15(22)19-13/h2-3,8,21H,4-7,9-11H2,1H3,(H,18,23)(H,19,22)
• InChIKey: QYAHDLLMVVAMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6584215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37485287
• LogD (pH = 7.4): -0.3748753
• Log P: -0.37485257
• Molar Refractivity: 93.6245 cm^3
• Polarizability: 34.735672 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.05
• LOG S: -2.16
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4