butyl N-(9H-xanthene-9-carbonyl)carbamate

• ChemBase ID: 129294
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1cccc2c1Oc1ccccc1C2C(=O)NC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C19H19NO4/c1-2-3-12-23-19(22)20-18(21)17-13-8-4-6-10-15(13)24-16-11-7-5-9-14(16)17/h4-11,17H,2-3,12H2,1H3,(H,20,21,22)
• InChIKey: RQBUXEUMZZQUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-(9H-xanthene-9-carbonyl)carbamate
• IUPAC Traditional name: butyl N-(9H-xanthene-9-carbonyl)carbamate
• Synonyms: Ro67-4853

Database IDs

• PubChem SID: 162223588
• PubChem CID: 9949202
• IUPHAR ligand ID: 1387
• Wikipedia Title: Ro67-4853

CALCULATED PROPERTIES

• Acid pKa: 8.45192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9392023
• LogD (pH = 7.4): 3.9032
• Log P: 3.9396815
• Molar Refractivity: 89.1032 cm^3
• Polarizability: 34.784737 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true