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

• ChemBase ID: 832388
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C1(C(=O)NCc2cc(N3CCCC3)ccc2)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-7-8-21-17(13-20)12-18(15-27-21)22(25)23-14-16-5-4-6-19(11-16)24-9-2-3-10-24/h4-8,11,13,18H,2-3,9-10,12,14-15H2,1H3,(H,23,25)
• InChIKey: FMGUFHLPRVAZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 6-methoxy-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 6-methoxy-N-[3-(1-pyrrolidinyl)benzyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3548565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.082643
• LogD (pH = 7.4): 3.1747499
• Log P: 3.1760604
• Molar Refractivity: 106.282 cm^3
• Polarizability: 40.57346 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.34
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5