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

• ChemBase ID: 217342
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)O
• InChI: InChI=1S/C19H21NO5/c1-10-9-24-16-7-17-15(6-14(10)16)12(3)13(19(23)25-17)4-5-18(22)20-8-11(2)21/h6-7,9,11,21H,4-5,8H2,1-3H3,(H,20,22)
• InChIKey: MBHUYHKSRNAWHZ-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-hydroxypropyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-hydroxypropyl)propanamide

Database IDs

• PubChem SID: 164273252
• PubChem CID: 16407401

CALCULATED PROPERTIES

• Acid pKa: 14.811351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8629507
• LogD (pH = 7.4): 1.8629515
• Log P: 1.8629515
• Molar Refractivity: 92.3674 cm^3
• Polarizability: 36.5604 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds