3,5-diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 126868
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1c1cccc2nonc12)C)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OCC)C
• InChI: InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
• InChIKey: QERUYFVNIOLCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: darodipine
• Synonyms: Darodipine

Database IDs

• CAS Number: 72803-02-2
• PubChem SID: 162221195
• PubChem CID: 51701
• Chemspider ID: 46790
• Wikipedia Title: Darodipine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7150592
• LogD (pH = 7.4): 1.9354708
• Log P: 1.9391487
• Molar Refractivity: 100.414 cm^3
• Polarizability: 38.38981 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true