1-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-3-ethylurea

• ChemBase ID: 778594
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c12c(non1)ccc(c2)CN1CC(OCC1)CCNC(=O)NCC
• Canonical SMILES: CCNC(=O)NCCC1OCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H23N5O3/c1-2-17-16(22)18-6-5-13-11-21(7-8-23-13)10-12-3-4-14-15(9-12)20-24-19-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H2,17,18,22)
• InChIKey: XMNSCLMLPYVIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-3-ethylurea
• IUPAC Traditional name: 1-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-3-ethylurea
• Synonyms: N-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6995839
• LogD (pH = 7.4): 0.37040612
• Log P: 0.43469292
• Molar Refractivity: 90.0032 cm^3
• Polarizability: 35.232323 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: 0.37
• LOG S: -1.95
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 6