2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 200076
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C18H17NO6/c1-9-8-24-14-6-15-13(5-12(9)14)10(2)11(18(23)25-15)3-4-16(20)19-7-17(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: UVGGFKQUNGWOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: (3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164255986
• PubChem CID: 908369

CALCULATED PROPERTIES

• Acid pKa: 3.3066263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5621223
• LogD (pH = 7.4): -1.8102312
• Log P: 1.6144618
• Molar Refractivity: 87.7409 cm^3
• Polarizability: 34.647655 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds