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

• ChemBase ID: 405240
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C1(C(=O)NCc2cc(CN3CCCC3)ccc2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-8-7-19-12-20(16-28-22(19)13-21)23(26)24-14-17-5-4-6-18(11-17)15-25-9-2-3-10-25/h4-8,11,13,20H,2-3,9-10,12,14-16H2,1H3,(H,24,26)
• InChIKey: TZXYVQYRVRSNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[3-(pyrrolidin-1-ylmethyl)benzyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30609998
• LogD (pH = 7.4): 1.1402669
• Log P: 3.0094132
• Molar Refractivity: 110.3961 cm^3
• Polarizability: 42.801823 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.1
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6