3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

• ChemBase ID: 851415
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCNc1c(cncc1)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N5O3/c1-12-11-20-7-6-15(12)21-8-9-22-19(26)23-14-4-5-17-16(10-14)24(3)18(25)13(2)27-17/h4-7,10-11,13H,8-9H2,1-3H3,(H,20,21)(H2,22,23,26)
• InChIKey: JMMHPCBGIPEWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.851531
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.09905008
• LogD (pH = 7.4): -0.046672136
• Log P: 0.8855331
• Molar Refractivity: 104.0384 cm^3
• Polarizability: 38.319027 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.63
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5