(3R)-N-(propan-2-yl)-3-[(propan-2-yl)(propyl)amino]-3,4-dihydro-2H-1-benzopyran-5-carboxamide

• ChemBase ID: 127208
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: O=C(NC(C)C)c1cccc2OC[C@H](N(C(C)C)CCC)Cc12
• Canonical SMILES: CCCN([C@H]1COc2c(C1)c(ccc2)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C19H30N2O2/c1-6-10-21(14(4)5)15-11-17-16(19(22)20-13(2)3)8-7-9-18(17)23-12-15/h7-9,13-15H,6,10-12H2,1-5H3,(H,20,22)/t15-/m1/s1
• InChIKey: UEAKCKJAKUFIQP-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-(propan-2-yl)-3-[(propan-2-yl)(propyl)amino]-3,4-dihydro-2H-1-benzopyran-5-carboxamide
• IUPAC Traditional name: ebalzotan
• Synonyms: Ebalzotan

Database IDs

• CAS Number: 149494-37-1
• PubChem SID: 162221530
• PubChem CID: 9797080
• Chemspider ID: 7972846
• Unique Ingredient Identifier: WV4B56N49H
• Wikipedia Title: Ebalzotan

CALCULATED PROPERTIES

• Acid pKa: 14.974215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23166327
• LogD (pH = 7.4): 1.8234848
• Log P: 3.4342873
• Molar Refractivity: 95.1026 cm^3
• Polarizability: 36.65655 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled