[3-(2H-1,3-benzodioxol-5-yloxy)propyl](3,4-dihydro-2H-1-benzopyran-2-ylmethyl)amine

• ChemBase ID: 128753
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1cc2OCOc2cc1OCCCNCC1CCc2ccccc2O1
• Canonical SMILES: C(NCC1CCc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23NO4/c1-2-5-18-15(4-1)6-7-17(25-18)13-21-10-3-11-22-16-8-9-19-20(12-16)24-14-23-19/h1-2,4-5,8-9,12,17,21H,3,6-7,10-11,13-14H2
• InChIKey: FWJJRRVBVVQIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yloxy)propyl](3,4-dihydro-2H-1-benzopyran-2-ylmethyl)amine
• IUPAC Traditional name: osemozotan
• Synonyms: Osemozotan

Database IDs

• CAS Number: 137275-80-0
• PubChem SID: 162223059
• PubChem CID: 198746; 57507898
• Unique Ingredient Identifier: M65825806Q
• Wikipedia Title: Osemozotan

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14510818
• LogD (pH = 7.4): 1.2149694
• Log P: 3.3226383
• Molar Refractivity: 94.0109 cm^3
• Polarizability: 37.34962 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled