N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 693771
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C1(C(=O)NCc2cc(N3CCCC3)ccc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H24N2O2/c24-21(18-13-17-7-1-2-9-20(17)25-15-18)22-14-16-6-5-8-19(12-16)23-10-3-4-11-23/h1-2,5-9,12,18H,3-4,10-11,13-15H2,(H,22,24)
• InChIKey: YJLHYWIFAJKGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(3-pyrrolidin-1-ylbenzyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2403142
• LogD (pH = 7.4): 3.332421
• Log P: 3.3337317
• Molar Refractivity: 99.8188 cm^3
• Polarizability: 38.061783 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4