1-[3-(morpholin-4-yl)propyl]-3-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea

• ChemBase ID: 759997
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)NCCCN2CCOCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc2c(o1)cccn2)NCCCN1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c26-20(22-8-3-9-25-10-12-27-13-11-25)23-16-5-1-4-15(14-16)19-24-18-17(28-19)6-2-7-21-18/h1-2,4-7,14H,3,8-13H2,(H2,22,23,26)
• InChIKey: LFQHKLHBBXHOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)propyl]-3-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea
• IUPAC Traditional name: 1-[3-(morpholin-4-yl)propyl]-3-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea
• Synonyms: N-(3-morpholin-4-ylpropyl)-N'-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.251577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.037199922
• LogD (pH = 7.4): 1.3036968
• Log P: 1.4399124
• Molar Refractivity: 117.636 cm^3
• Polarizability: 41.102253 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.86
• LOG S: -3.57
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 6