N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 219517
• Molecular Formular: C26H36N2O5
• Molecular Mass: 456.57444
• Monoisotopic Mass: 456.26242226
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1N(CCC1)CC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H36N2O5/c1-6-28-13-7-8-17(28)15-27-22(29)10-9-18-16(2)23-21(31-5)14-20-19(24(23)32-25(18)30)11-12-26(3,4)33-20/h14,17H,6-13,15H2,1-5H3,(H,27,29)
• InChIKey: TZVMAFBBUDTGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164275427
• PubChem CID: 16409420

CALCULATED PROPERTIES

• Acid pKa: 15.248727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05759271
• LogD (pH = 7.4): 1.7175181
• Log P: 3.171217
• Molar Refractivity: 127.6469 cm^3
• Polarizability: 49.565758 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds