3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 486109
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: O1c2c(CC(C1)CNC(=O)CCc1ccc(N(C)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N2O3/c1-24(2)19-10-7-16(8-11-19)9-12-21(25)23-14-17-13-18-5-4-6-20(26-3)22(18)27-15-17/h4-8,10-11,17H,9,12-15H2,1-3H3,(H,23,25)
• InChIKey: CPLBVIGTTPNAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: 3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.725117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1092784
• LogD (pH = 7.4): 3.2096856
• Log P: 3.2111285
• Molar Refractivity: 108.0493 cm^3
• Polarizability: 41.307926 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.75
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7