(3E)-3-(formamidoimino)-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide

• ChemBase ID: 189408
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)C/C(=N/NC=O)/C)OC
• Canonical SMILES: O=CN/N=C(/CC(=O)Nc1cc2oc3c(c2cc1OC)cccc3)\C
• InChI: InChI=1S/C18H17N3O4/c1-11(21-19-10-22)7-18(23)20-14-9-16-13(8-17(14)24-2)12-5-3-4-6-15(12)25-16/h3-6,8-10H,7H2,1-2H3,(H,19,22)(H,20,23)/b21-11+
• InChIKey: HNUMONYVAKYFLS-SRZZPIQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(formamidoimino)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide
• IUPAC Traditional name: (3E)-3-(formamidoimino)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide

Database IDs

• PubChem SID: 164245318
• PubChem CID: 9595085

CALCULATED PROPERTIES

• Acid pKa: 11.627468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8276305
• LogD (pH = 7.4): 1.8276294
• Log P: 1.8276536
• Molar Refractivity: 92.8807 cm^3
• Polarizability: 37.074707 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds