8-(azepan-1-ylmethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 207272
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCCC2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C17H19NO4/c19-17-7-12(10-18-5-3-1-2-4-6-18)13-8-15-16(21-11-20-15)9-14(13)22-17/h7-9H,1-6,10-11H2
• InChIKey: RLVKEMKDLMOQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(azepan-1-ylmethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(azepan-1-ylmethyl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164263182
• PubChem CID: 1778577

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09562561
• LogD (pH = 7.4): 1.674052
• Log P: 2.4288979
• Molar Refractivity: 81.842 cm^3
• Polarizability: 31.857458 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds