3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-hydroxy-3-methoxypropyl)propanamide

• ChemBase ID: 217825
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)O
• InChI: InChI=1S/C20H23NO6/c1-11-9-26-17-7-18-16(6-15(11)17)12(2)14(20(24)27-18)4-5-19(23)21-8-13(22)10-25-3/h6-7,9,13,22H,4-5,8,10H2,1-3H3,(H,21,23)
• InChIKey: FSUZIIUNPPIZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-hydroxy-3-methoxypropyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-hydroxy-3-methoxypropyl)propanamide

Database IDs

• PubChem SID: 164273735
• PubChem CID: 16407818

CALCULATED PROPERTIES

• Acid pKa: 14.037673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4591672
• LogD (pH = 7.4): 1.459168
• Log P: 1.4591681
• Molar Refractivity: 98.6623 cm^3
• Polarizability: 39.107563 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds