N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-4-phenyloxane-4-carboxamide

• ChemBase ID: 226986
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21(22(12-15-27-16-13-22)17-7-2-1-3-8-17)23-14-6-11-20-24-18-9-4-5-10-19(18)25-20/h1-5,7-10H,6,11-16H2,(H,23,26)(H,24,25)
• InChIKey: NXZJPXCFTUPCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164282896
• PubChem CID: 71754128

CALCULATED PROPERTIES

• Acid pKa: 11.834306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6762037
• LogD (pH = 7.4): 2.9096942
• Log P: 2.9137836
• Molar Refractivity: 105.0138 cm^3
• Polarizability: 42.000694 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds