N-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenylbutanamide

• ChemBase ID: 191612
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCCc1ccccc1
• InChI: InChI=1S/C18H19NO3/c20-18(8-4-7-14-5-2-1-3-6-14)19-12-15-9-10-16-17(11-15)22-13-21-16/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,19,20)
• InChIKey: GEQMEJLRHPYTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenylbutanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenylbutanamide

Database IDs

• PubChem SID: 164247522
• PubChem CID: 822484

CALCULATED PROPERTIES

• Acid pKa: 15.297412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2645712
• LogD (pH = 7.4): 3.2645714
• Log P: 3.2645714
• Molar Refractivity: 83.666 cm^3
• Polarizability: 32.79619 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds