1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase ID: 817513
• Molecular Formular: C15H18ClN5O3
• Molecular Mass: 351.78812
• Monoisotopic Mass: 351.10981714
• SMILES: n1nc(oc1CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C15H18ClN5O3/c1-10-19-20-14(24-10)9-17-15(22)18-13-8-11(2-3-12(13)16)21-4-6-23-7-5-21/h2-3,8H,4-7,9H2,1H3,(H2,17,18,22)
• InChIKey: MJZXQBFALLDGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.077864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4968169
• LogD (pH = 7.4): 0.49681014
• Log P: 0.4968188
• Molar Refractivity: 92.1082 cm^3
• Polarizability: 33.29567 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.56
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4