3-(2,2-dimethyloxan-4-yl)-N-(furan-2-ylmethyl)-4-methylpentanamide

• ChemBase ID: 200431
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: C(C1CC(OCC1)(C)C)(CC(=O)NCc1occc1)C(C)C
• Canonical SMILES: O=C(CC(C1CCOC(C1)(C)C)C(C)C)NCc1ccco1
• InChI: InChI=1S/C18H29NO3/c1-13(2)16(14-7-9-22-18(3,4)11-14)10-17(20)19-12-15-6-5-8-21-15/h5-6,8,13-14,16H,7,9-12H2,1-4H3,(H,19,20)
• InChIKey: QDRDTGUYNYCXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-N-(furan-2-ylmethyl)-4-methylpentanamide
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-N-(furan-2-ylmethyl)-4-methylpentanamide

Database IDs

• PubChem SID: 164256341
• PubChem CID: 3843559

CALCULATED PROPERTIES

• Acid pKa: 14.166545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.748038
• LogD (pH = 7.4): 2.7480419
• Log P: 2.748042
• Molar Refractivity: 87.0481 cm^3
• Polarizability: 34.143585 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds