3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-[2-(morpholin-4-yl)ethyl]urea

• ChemBase ID: 764739
• Molecular Formular: C15H19ClN4O4
• Molecular Mass: 354.78876
• Monoisotopic Mass: 354.10948279
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCN1CCOCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCCN1CCOCC1
• InChI: InChI=1S/C15H19ClN4O4/c16-11-7-10(8-12-14(11)24-9-13(21)19-12)18-15(22)17-1-2-20-3-5-23-6-4-20/h7-8H,1-6,9H2,(H,19,21)(H2,17,18,22)
• InChIKey: MZSIESYBZXARKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-[2-(morpholin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1-[2-(morpholin-4-yl)ethyl]urea
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(2-morpholin-4-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357783
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.46767014
• LogD (pH = 7.4): 0.26170307
• Log P: 0.2866436
• Molar Refractivity: 91.1599 cm^3
• Polarizability: 33.896446 Å^3
• Polar Surface Area: 91.93 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: 0.84
• LOG S: -2.5
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 4