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

• ChemBase ID: 226735
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-28-18-10-8-17(9-11-18)23(12-15-29-16-13-23)22(27)24-14-4-7-21-25-19-5-2-3-6-20(19)26-21/h2-3,5-6,8-11H,4,7,12-16H2,1H3,(H,24,27)(H,25,26)
• InChIKey: PHBFNXZLQWPJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282645
• PubChem CID: 47881625

CALCULATED PROPERTIES

• Acid pKa: 11.834275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5185325
• LogD (pH = 7.4): 2.752023
• Log P: 2.7561123
• Molar Refractivity: 111.477 cm^3
• Polarizability: 44.50252 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds