1-(3-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}-3-methylbutyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 125638
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: O=c1[nH]c2ccccc2n1CCC(NCC(O)COc1c2ccccc2ccc1)(C)C
• Canonical SMILES: OC(CNC(CCn1c(=O)[nH]c2c1cccc2)(C)C)COc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)
• InChIKey: YWRIUGFSIQMHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}-3-methylbutyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: adimolol
• Synonyms: Adimolol

Database IDs

• CAS Number: 78459-19-5
• PubChem SID: 162219988
• PubChem CID: 71227
• Chemspider ID: 64362
• Unique Ingredient Identifier: B6CJY5K2ST
• Wikipedia Title: Adimolol

CALCULATED PROPERTIES

• Acid pKa: 12.886938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.43600687
• LogD (pH = 7.4): 1.6339476
• Log P: 3.5863082
• Molar Refractivity: 122.7224 cm^3
• Polarizability: 48.434387 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true