N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 198164
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C27H29NO6/c1-15-17(3)33-23-14-24-21(13-20(15)23)16(2)19(27(30)34-24)7-9-26(29)28-11-10-18-6-8-22(31-4)25(12-18)32-5/h6,8,12-14H,7,9-11H2,1-5H3,(H,28,29)
• InChIKey: PSLSAUUKCNYDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164254074
• PubChem CID: 1752594

CALCULATED PROPERTIES

• Acid pKa: 15.06982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.033831
• LogD (pH = 7.4): 4.0338316
• Log P: 4.0338316
• Molar Refractivity: 129.1 cm^3
• Polarizability: 50.486153 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds