N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 578490
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H20N4O4/c1-12-21-22-18(26-12)10-20-19(24)17-9-16(27-23-17)11-25-15-7-6-13-4-2-3-5-14(13)8-15/h6-9H,2-5,10-11H2,1H3,(H,20,24)
• InChIKey: ABSPLYDBMICQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.811752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6391588
• LogD (pH = 7.4): 1.6391442
• Log P: 1.6391591
• Molar Refractivity: 98.8445 cm^3
• Polarizability: 36.14764 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.45
• LOG S: -4.98
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6