N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 197198
• Molecular Formular: C30H35NO6
• Molecular Mass: 505.602
• Monoisotopic Mass: 505.24643785
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)CCC1(c2c(OC)cccc2)CC(OCC1)C(C)C)c1occc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CCN(C(=O)c1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H35NO6/c1-21(2)28-18-30(13-16-35-28,23-7-4-5-8-24(23)33-3)12-14-31(29(32)26-9-6-15-34-26)19-22-10-11-25-27(17-22)37-20-36-25/h4-11,15,17,21,28H,12-14,16,18-20H2,1-3H3
• InChIKey: ZWCYELDVYCGUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl}furan-2-carboxamide

Database IDs

• PubChem SID: 164253108
• PubChem CID: 4420332

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0478435
• LogD (pH = 7.4): 5.0478435
• Log P: 5.0478435
• Molar Refractivity: 140.1194 cm^3
• Polarizability: 54.424835 Å^3
• Polar Surface Area: 70.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds