N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide

• ChemBase ID: 192840
• Molecular Formular: C30H27NO7
• Molecular Mass: 513.53788
• Monoisotopic Mass: 513.17875221
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)CCC(c1cc2c(OCO2)cc1)c1c(OC)cccc1)c1occc1
• Canonical SMILES: COc1ccccc1C(c1ccc2c(c1)OCO2)CCN(C(=O)c1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H27NO7/c1-33-24-6-3-2-5-23(24)22(21-9-11-26-29(16-21)38-19-36-26)12-13-31(30(32)27-7-4-14-34-27)17-20-8-10-25-28(15-20)37-18-35-25/h2-11,14-16,22H,12-13,17-19H2,1H3
• InChIKey: XZXPIXAGIWLAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide

Database IDs

• PubChem SID: 164248750
• PubChem CID: 3637535

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0232797
• LogD (pH = 7.4): 5.0232797
• Log P: 5.0232797
• Molar Refractivity: 138.5425 cm^3
• Polarizability: 53.63815 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds