8-methoxy-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 611611
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C2Cc3c(OC2)c(OC)ccc3)ccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-7-3-5-13-9-15(11-27-17(13)16)19(25)20-10-12-4-2-6-14(8-12)18-21-23-24-22-18/h2-8,15H,9-11H2,1H3,(H,20,25)(H,21,22,23,24)
• InChIKey: GTZYSHXANJDISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[3-(1H-tetrazol-5-yl)benzyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8530374
• LogD (pH = 7.4): 0.34432763
• Log P: 1.9427791
• Molar Refractivity: 111.6746 cm^3
• Polarizability: 38.148186 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -3.55
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 5